(3S,3'aR,8'aS,8'bS)-2'-(4-chlorophenyl)-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-7-carboxylic acid

• ChemBase编号: 208558
• 分子式: C23H18ClN3O5
• 平均质量: 451.85912
• 单一同位素质量: 451.09349837
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(cc3)Cl)[C@H]3N1CCC3)C(=O)Nc1c2cccc1C(=O)O
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2C(=O)O
• InChI: InChI=1S/C23H18ClN3O5/c24-11-6-8-12(9-7-11)27-19(28)16-15-5-2-10-26(15)23(17(16)20(27)29)14-4-1-3-13(21(30)31)18(14)25-22(23)32/h1,3-4,6-9,15-17H,2,5,10H2,(H,25,32)(H,30,31)/t15-,16+,17-,23+/m0/s1
• InChIKey: RORATHYJHLDTST-OIMWQHCXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3'aR,8'aS,8'bS)-2'-(4-chlorophenyl)-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-7-carboxylic acid
• IUPAC传统名: (3S,3'aR,8'aS,8'bS)-2'-(4-chlorophenyl)-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-7-carboxylic acid

登记号

• PubChem SID: 164264468
• PubChem CID: 16402318

理论计算性质

• Acid pKa: 3.0313683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.253071
• LogD (pH = 7.4): 0.07188085
• Log P: 0.25260594
• 摩尔折射率: 115.0183 cm^3
• 极化性: 43.706337 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds