(1S,9S)-11-[2-({4-hydroxy-6-oxo-5-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidin-2-yl}sulfanyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 194537
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C/C=C/c1ccccc1)O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CSc1nc(O)c(c(=O)[nH]1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H26N4O4S/c31-22-11-5-10-21-19-12-18(14-30(21)22)13-29(15-19)23(32)16-35-26-27-24(33)20(25(34)28-26)9-4-8-17-6-2-1-3-7-17/h1-8,10-11,18-19H,9,12-16H2,(H2,27,28,33,34)/b8-4+/t18?,19-/m0/s1
• InChIKey: XEEPTJFZZNKMNY-IGEXWIASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[2-({4-hydroxy-6-oxo-5-[(2E)-3-phenylprop-2-en-1-yl]-1,6-dihydropyrimidin-2-yl}sulfanyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[2-({4-hydroxy-6-oxo-5-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrimidin-2-yl}sulfanyl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164250447
• PubChem CID: 16398337

理论计算性质

• Acid pKa: 7.6480594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3016646
• LogD (pH = 7.4): 2.1103153
• Log P: 2.304741
• 摩尔折射率: 148.0019 cm^3
• 极化性: 51.435043 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds