(3aR,6aR)-2-(cyclopentylcarbamoyl)-5-(pyrazin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 760078
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: [C@]12([C@@H](CN(C(=O)NC3CCCC3)C1)CN(C2)c1nccnc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)c1cnccn1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C17H23N5O3/c23-15(24)17-10-21(14-7-18-5-6-19-14)8-12(17)9-22(11-17)16(25)20-13-3-1-2-4-13/h5-7,12-13H,1-4,8-11H2,(H,20,25)(H,23,24)/t12-,17-/m1/s1
• InChIKey: KNOVBLTVCNYULD-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9131887
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6291087
• LogD (pH = 7.4): -3.2404408
• Log P: -0.031003788
• 摩尔折射率: 90.4137 cm^3
• 极化性: 34.375225 Å^3
• 极化表面积: 98.66 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: 0.83
• LOG S: -2.43
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3