(3aS,6aS)-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 600872
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1C[C@@]2([C@H](C1)CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C17H21N3O4/c1-9-13(14-11(19-9)3-2-4-12(14)21)15(22)20-6-10-5-18-7-17(10,8-20)16(23)24/h10,18-19H,2-8H2,1H3,(H,23,24)/t10-,17-/m0/s1
• InChIKey: ZBQFTSZYRAXONS-BTDLBPIBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0033803
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9761572
• LogD (pH = 7.4): -2.9751322
• Log P: -2.9750884
• 摩尔折射率: 87.5134 cm^3
• 极化性: 32.886745 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.35
• LOG S: -1.77
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2