(1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 200875
• 分子式: C33H32N2O3
• 平均质量: 504.61878
• 单一同位素质量: 504.24129289
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)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=Cc1c2ccc(c1)C)C
• InChI: InChI=1S/C33H32N2O3/c1-19(2)17-22-10-12-23(13-11-22)31(37)29-30(21(4)36)35-27-15-9-20(3)18-24(27)14-16-28(35)33(29)25-7-5-6-8-26(25)34-32(33)38/h5-16,18-19,28-30H,17H2,1-4H3,(H,34,38)/t28-,29+,30-,33-/m1/s1
• InChIKey: OJLMKJSKBFILEK-NDQSGYKOSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-acetyl-7'-methyl-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'S,3R,3'aR)-1'-acetyl-7'-methyl-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: 164256785
• PubChem CID: 16399735

理论计算性质

• Acid pKa: 9.27392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.7929063
• LogD (pH = 7.4): 6.7872577
• Log P: 6.792979
• 摩尔折射率: 152.5892 cm^3
• 极化性: 57.097775 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