(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(3-methoxybenzoyl)-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 203088
• 分子式: C31H28N2O4
• 平均质量: 492.56502
• 单一同位素质量: 492.20490739
• SMILES: [C@@]12([C@@H]3N(c4c(C(=C3)C)cc(cc4)C)[C@@H]([C@H]1C(=O)c1cc(OC)ccc1)C(=O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1cccc(c1)C(=O)[C@@H]1[C@@H](C(=O)C)N2[C@@H]([C@]31C(=O)Nc1c3cccc1)C=C(c1c2ccc(c1)C)C
• InChI: InChI=1S/C31H28N2O4/c1-17-12-13-25-22(14-17)18(2)15-26-31(23-10-5-6-11-24(23)32-30(31)36)27(28(19(3)34)33(25)26)29(35)20-8-7-9-21(16-20)37-4/h5-16,26-28H,1-4H3,(H,32,36)/t26-,27+,28-,31-/m1/s1
• InChIKey: MIHIDZHCFPGEFR-KWYVSSJISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(3-methoxybenzoyl)-5',7'-dimethyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one
• IUPAC传统名: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(3-methoxybenzoyl)-5',7'-dimethyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164258998
• PubChem CID: 16400522

理论计算性质

• Acid pKa: 9.004407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.2449894
• LogD (pH = 7.4): 5.234544
• Log P: 5.2451243
• 摩尔折射率: 144.5426 cm^3
• 极化性: 54.155746 Å^3
• 极化表面积: 75.71 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