(1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-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: 199284
• 分子式: C36H28N2O5
• 平均质量: 568.61792
• 单一同位素质量: 568.19982201
• SMILES: [C@@]12([C@@H]3N([C@@H]([C@H]1C(=O)c1cc4c(OCO4)cc1)C(=O)c1ccccc1)c1c(C(=C3)C)cc(cc1)C)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C(=C[C@H]1N2[C@H](C(=O)c2ccccc2)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C36H28N2O5/c1-20-12-14-27-24(16-20)21(2)17-30-36(25-10-6-7-11-26(25)37-35(36)41)31(32(38(27)30)34(40)22-8-4-3-5-9-22)33(39)23-13-15-28-29(18-23)43-19-42-28/h3-18,30-32H,19H2,1-2H3,(H,37,41)/t30-,31+,32+,36-/m1/s1
• InChIKey: XCICHDJMQPMFRE-RCFASBGUSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-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'-benzoyl-2'-(2H-1,3-benzodioxole-5-carbonyl)-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: 164255194
• PubChem CID: 16399372

理论计算性质

• Acid pKa: 9.611848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.450609
• LogD (pH = 7.4): 6.4480057
• Log P: 6.4506426
• 摩尔折射率: 164.1123 cm^3
• 极化性: 61.832516 Å^3
• 极化表面积: 84.94 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