(3aS,6aS)-2-cyclohexyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 435726
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C22H31N3O3/c1-23-20(26)17-9-7-16(8-10-17)11-24-12-18-13-25(19-5-3-2-4-6-19)15-22(18,14-24)21(27)28/h7-10,18-19H,2-6,11-15H2,1H3,(H,23,26)(H,27,28)/t18-,22-/m0/s1
• InChIKey: NSRRKEZRNHXYPU-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-{4-[(methylamino)carbonyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.723908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8417537
• LogD (pH = 7.4): -1.1440022
• Log P: -0.69058025
• 摩尔折射率: 109.2596 cm^3
• 极化性: 42.159645 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.04
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5