(3aS,6aS)-2-(cyclopentylcarbamoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 509531
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C(=O)NC1CCCC1)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C14H23N3O5S/c1-23(21,22)17-7-10-6-16(8-14(10,9-17)12(18)19)13(20)15-11-4-2-3-5-11/h10-11H,2-9H2,1H3,(H,15,20)(H,18,19)/t10-,14-/m0/s1
• InChIKey: AXLKOZKJTXGTFC-HZMBPMFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopentylcarbamoyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopentylcarbamoyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(cyclopentylamino)carbonyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9408436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9256978
• LogD (pH = 7.4): -4.5513377
• Log P: -1.3593035
• 摩尔折射率: 81.7877 cm^3
• 极化性: 32.693226 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2