(1'S,2'S,3R,3'aR)-1'-acetyl-2'-(furan-2-carbonyl)-7'-methyl-1,2,2',3'a-tetrahydro-1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

• ChemBase编号: 205941
• 分子式: C27H22N2O4
• 平均质量: 438.47458
• 单一同位素质量: 438.15795719
• SMILES: [C@]12([C@@H]([C@H](N3[C@@H]1C=Cc1c3ccc(c1)C)C(=O)C)C(=O)c1occc1)C(=O)Nc1c2cccc1
• Canonical SMILES: Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C)[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccco1
• InChI: InChI=1S/C27H22N2O4/c1-15-9-11-20-17(14-15)10-12-22-27(18-6-3-4-7-19(18)28-26(27)32)23(24(16(2)30)29(20)22)25(31)21-8-5-13-33-21/h3-14,22-24H,1-2H3,(H,28,32)/t22-,23+,24-,27-/m1/s1
• InChIKey: WTJYADYSJSWCDT-JPYYHWIRSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'S,3R,3'aR)-1'-acetyl-2'-(furan-2-carbonyl)-7'-methyl-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'-(furan-2-carbonyl)-7'-methyl-2',3'a-dihydro-1H,1'H-spiro[indole-3,3'-pyrrolo[1,2-a]quinoline]-2-one

登记号

• PubChem SID: 164261851
• PubChem CID: 16401485

理论计算性质

• Acid pKa: 7.42064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1585064
• LogD (pH = 7.4): 3.8760984
• Log P: 4.1636477
• 摩尔折射率: 126.1883 cm^3
• 极化性: 46.671936 Å^3
• 极化表面积: 79.62 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds