1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,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: 190317
• 分子式: C29H30N4O3S
• 平均质量: 514.6385
• 单一同位素质量: 514.20386184
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c(ccc1)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: S=C1N(C)C(=O)C(C(=O)N1C)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H30N4O3S/c1-30-26(35)29(27(36)31(2)28(30)37,14-21-9-5-8-20-7-3-4-10-23(20)21)18-32-15-19-13-22(17-32)24-11-6-12-25(34)33(24)16-19/h3-12,19,22H,13-18H2,1-2H3
• InChIKey: XGVAPKLTYQWYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,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: 1,3-dimethyl-5-(naphthalen-1-ylmethyl)-5-{[(1S,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: 164246227
• PubChem CID: 16397493

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36631373
• LogD (pH = 7.4): 0.68472445
• Log P: 3.0740287
• 摩尔折射率: 149.7172 cm^3
• 极化性: 58.028347 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 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