(1S,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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: 219121
• 分子式: C28H26ClN3O2
• 平均质量: 471.97794
• 单一同位素质量: 471.17135477
• SMILES: N1(C(=O)/C(=C\c2ccc(cc2)C)/c2c1cc(cc2)Cl)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Clc1ccc2c(c1)N(CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C(=O)/C/2=C\c1ccc(cc1)C
• InChI: InChI=1S/C28H26ClN3O2/c1-18-5-7-19(8-6-18)12-24-23-10-9-22(29)13-26(23)32(28(24)34)17-30-14-20-11-21(16-30)25-3-2-4-27(33)31(25)15-20/h2-10,12-13,20-21H,11,14-17H2,1H3/b24-12-
• InChIKey: VXDVWKFYBZFTBM-MSXFZWOLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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,9S)-11-{[(3Z)-6-chloro-3-[(4-methylphenyl)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: 164275031
• PubChem CID: 16409038

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4921753
• LogD (pH = 7.4): 4.260658
• Log P: 4.2885327
• 摩尔折射率: 137.7567 cm^3
• 极化性: 51.60374 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 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