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

• ChemBase编号: 624376
• 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)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1c[nH]cn1)C(=O)O)CC1CCCC1
• InChI: InChI=1S/C18H26N4O3/c23-16(5-13-3-1-2-4-13)22-8-14-7-21(9-15-6-19-12-20-15)10-18(14,11-22)17(24)25/h6,12-14H,1-5,7-11H2,(H,19,20)(H,24,25)/t14-,18-/m1/s1
• InChIKey: LFILQYBDXQGMQW-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2504466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3572059
• LogD (pH = 7.4): -2.4210658
• Log P: -2.3516922
• 摩尔折射率: 92.1504 cm^3
• 极化性: 35.86651 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: 0.74
• LOG S: -2.36
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5