(1R,9S)-11-[(5-{[6-hydroxy-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][6-oxido-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-ium

• ChemBase编号: 186134
• 分子式: C34H36N6O6S2
• 平均质量: 688.81624
• 单一同位素质量: 688.2137749
• SMILES: c1(c(=O)n(c(=S)[nH]c1[O-])CC=C)C(c1c(=O)n(c(=S)[nH]c1O)CC=C)c1cc(C[NH+]2C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C2)c(cc1)OC
• Canonical SMILES: C=CCn1c(=S)[nH]c(c(c1=O)C(c1c(O)[nH]c(=S)n(c1=O)CC=C)c1ccc(c(c1)C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)OC)[O-]
• InChI: InChI=1S/C34H36N6O6S2/c1-4-11-38-31(44)27(29(42)35-33(38)47)26(28-30(43)36-34(48)39(12-5-2)32(28)45)20-9-10-24(46-3)22(14-20)18-37-15-19-13-21(17-37)23-7-6-8-25(41)40(23)16-19/h4-10,14,19,21,26,42-43H,1-2,11-13,15-18H2,3H3,(H,35,47)(H,36,48)
• InChIKey: SDAMSXUWASHSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-[(5-{[6-hydroxy-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl][6-oxido-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium
• IUPAC传统名: (1R,9S)-11-[(5-{[4-hydroxy-6-oxo-1-(prop-2-en-1-yl)-2-sulfanylidene-3H-pyrimidin-5-yl][4-oxido-6-oxo-1-(prop-2-en-1-yl)-2-sulfanylidene-3H-pyrimidin-5-yl]methyl}-2-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ium

登记号

• PubChem SID: 164242044
• PubChem CID: 16396485

理论计算性质

• Acid pKa: 6.80765
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.25948262
• LogD (pH = 7.4): 1.0805181
• Log P: 1.1345971
• 摩尔折射率: 234.3588 cm^3
• 极化性: 72.67271 Å^3
• 极化表面积: 141.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds