5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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: 187372
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: C1(C(=O)N(C(=S)N(C1=O)C)C)(Cc1c2c(ccc1OC)cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc2c(c1CC1(CN3C[C@H]4C[C@@H](C3)c3n(C4)c(=O)ccc3)C(=O)N(C)C(=S)N(C1=O)C)cccc2
• InChI: InChI=1S/C30H32N4O4S/c1-31-27(36)30(28(37)32(2)29(31)39,14-23-22-8-5-4-7-20(22)11-12-25(23)38-3)18-33-15-19-13-21(17-33)24-9-6-10-26(35)34(24)16-19/h4-12,19,21H,13-18H2,1-3H3
• InChIKey: MJSDHWVSIRVBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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-methoxynaphthalen-1-yl)methyl]-1,3-dimethyl-5-{[(1R,9S)-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: 164243282
• PubChem CID: 1764597

理论计算性质

• LogD (pH = 7.4): 0.74456877
• Log P: 2.9163575
• 摩尔折射率: 156.1804 cm^3
• 极化性: 60.535294 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4853709

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds