(1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 219050
• 分子式: C30H30ClN3O5
• 平均质量: 548.0293
• 单一同位素质量: 547.18739876
• SMILES: N1(C(=O)/C(=C\c2cc(c(c(c2)OC)OC)OC)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1c(OC)cc(cc1OC)/C=C\1/c2ccc(cc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C30H30ClN3O5/c1-37-26-11-18(12-27(38-2)29(26)39-3)10-23-22-8-7-21(31)13-25(22)34(30(23)36)17-32-14-19-9-20(16-32)24-5-4-6-28(35)33(24)15-19/h4-8,10-13,19-20H,9,14-17H2,1-3H3/b23-10-
• InChIKey: WYJGEOSVEHYQES-RMORIDSASA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[(3Z)-6-chloro-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]indol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164274960
• PubChem CID: 44891391

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5158179
• LogD (pH = 7.4): 3.2749615
• Log P: 3.3020973
• 摩尔折射率: 152.1051 cm^3
• 极化性: 57.413956 Å^3
• 极化表面积: 71.55 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