(3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(1H-imidazol-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 476450
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ncc[nH]1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C17H25N5O3/c23-15(24)17-10-21(9-14-18-5-6-19-14)7-12(17)8-22(11-17)16(25)20-13-3-1-2-4-13/h5-6,12-13H,1-4,7-11H2,(H,18,19)(H,20,25)(H,23,24)/t12-,17-/m1/s1
• InChIKey: UAEUPLXWACNGDA-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1989918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.770716
• LogD (pH = 7.4): -2.9771528
• Log P: -2.7751112
• 摩尔折射率: 90.8099 cm^3
• 极化性: 35.188984 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.49
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 4