5-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase编号: 187691
• 分子式: C27H32N4O4S
• 平均质量: 508.63238
• 单一同位素质量: 508.21442652
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c(OCC)cccc1)CN1CC2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: CCOc1ccccc1CC1(CN2C[C@H]3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=S)N(C1=O)C
• InChI: InChI=1S/C27H32N4O4S/c1-4-35-22-10-6-5-8-19(22)13-27(24(33)28(2)26(36)29(3)25(27)34)17-30-14-18-12-20(16-30)21-9-7-11-23(32)31(21)15-18/h5-11,18,20H,4,12-17H2,1-3H3/t18-,20?/m1/s1
• InChIKey: DKNNYRRNKCQRQK-QSVWIEALSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC传统名: 5-[(2-ethoxyphenyl)methyl]-1,3-dimethyl-5-{[(9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2-sulfanylidene-1,3-diazinane-4,6-dione

登记号

• PubChem SID: 164243601
• PubChem CID: 16396880

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0868034
• LogD (pH = 7.4): 0.240188
• Log P: 2.2836888
• 摩尔折射率: 144.4788 cm^3
• 极化性: 54.87772 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 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