(1'S,2'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 191002
• 分子式: C32H30N2O3
• 平均质量: 490.5922
• 单一同位素质量: 490.22564283
• SMILES: [C@]12([C@H]([C@H](N3[C@H]1C=Cc1c3cccc1)C(=O)C)C(=O)c1ccc(cc1)CC(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)[C@H]1[C@@H](C(=O)C)N2[C@H]([C@]31C(=O)Nc1c3cccc1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C32H30N2O3/c1-19(2)18-21-12-14-23(15-13-21)30(36)28-29(20(3)35)34-26-11-7-4-8-22(26)16-17-27(34)32(28)24-9-5-6-10-25(24)33-31(32)37/h4-17,19,27-29H,18H2,1-3H3,(H,33,37)/t27-,28+,29+,32+/m0/s1
• InChIKey: PEUKIZKLYMKQRA-FQNXFSSYSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-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'R,3R,3'aS)-1'-acetyl-2'-[4-(2-methylpropyl)benzoyl]-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164246912
• PubChem CID: 16397610

理论计算性质

• Acid pKa: 9.27392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2794847
• LogD (pH = 7.4): 6.273836
• Log P: 6.2795577
• 摩尔折射率: 147.548 cm^3
• 极化性: 55.33293 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 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