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

• ChemBase编号: 330966
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CC1CCCC1)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)CC1CCCC1
• InChI: InChI=1S/C18H26N4O3/c23-16(7-13-3-1-2-4-13)22-9-14-8-21(10-15-19-5-6-20-15)11-18(14,12-22)17(24)25/h5-6,13-14H,1-4,7-12H2,(H,19,20)(H,24,25)/t14-,18-/m1/s1
• InChIKey: DUHZBWQNAAVALZ-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2296793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.169678
• LogD (pH = 7.4): -2.366884
• Log P: -2.1739497
• 摩尔折射率: 91.9996 cm^3
• 极化性: 35.867275 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5