(1S,9R)-11-{[(3Z)-6-chloro-3-[(4-methoxyphenyl)methylidene]-2-oxo-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: 219051
• 分子式: C28H26ClN3O3
• 平均质量: 487.97734
• 单一同位素质量: 487.16626939
• SMILES: N1(C(=O)/C(=C\c2ccc(cc2)OC)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: COc1ccc(cc1)/C=C\1/c2ccc(cc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cl
• InChI: InChI=1S/C28H26ClN3O3/c1-35-22-8-5-18(6-9-22)12-24-23-10-7-21(29)13-26(23)32(28(24)34)17-30-14-19-11-20(16-30)25-3-2-4-27(33)31(25)15-19/h2-10,12-13,19-20H,11,14-17H2,1H3/b24-12-
• InChIKey: HSJDLDYUULZXCD-MSXFZWOLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[(3Z)-6-chloro-3-[(4-methoxyphenyl)methylidene]-2-oxo-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-3-[(4-methoxyphenyl)methylidene]-2-oxoindol-1-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164274961
• PubChem CID: 40816349

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.819412
• LogD (pH = 7.4): 3.589441
• Log P: 3.61744
• 摩尔折射率: 139.1787 cm^3
• 极化性: 52.35726 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds