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

• ChemBase编号: 556040
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: [C@@]12([C@H](CN(C(=O)C(=O)NC3CCCC3)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C(=O)NC1CCCC1)C(=O)O
• InChI: InChI=1S/C16H23N3O5/c1-10(20)18-6-11-7-19(9-16(11,8-18)15(23)24)14(22)13(21)17-12-4-2-3-5-12/h11-12H,2-9H2,1H3,(H,17,21)(H,23,24)/t11-,16-/m0/s1
• InChIKey: YWVHBRGFYFHMEV-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.961217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9148993
• LogD (pH = 7.4): -4.5490394
• Log P: -1.3681452
• 摩尔折射率: 83.1271 cm^3
• 极化性: 32.31899 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.6
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3