(3aR,6aR)-2-cyclopentyl-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 315882
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1n(cnc1)CC)C(=O)O
• Canonical SMILES: CCn1cncc1CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O2/c1-2-21-13-19-7-16(21)10-20-8-14-9-22(15-5-3-4-6-15)12-18(14,11-20)17(23)24/h7,13-15H,2-6,8-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: UXPFPGLLEMDPPO-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(1-ethyl-1H-imidazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(3-ethylimidazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(1-ethyl-1H-imidazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7510011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2695904
• LogD (pH = 7.4): -2.0078077
• Log P: -1.8273647
• 摩尔折射率: 93.1611 cm^3
• 极化性: 36.06733 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.21
• LOG S: -3.87
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5