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

• ChemBase编号: 520952
• 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)C1CCCC1)CN(C2)Cc1nc(c[nH]1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1[nH]cc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-12-6-19-15(20-12)9-21-7-14-8-22(11-18(14,10-21)17(24)25)16(23)13-4-2-3-5-13/h6,13-14H,2-5,7-11H2,1H3,(H,19,20)(H,24,25)/t14-,18-/m0/s1
• InChIKey: OVPXYILAWGWONH-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2379794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4640813
• LogD (pH = 7.4): -2.6178558
• Log P: -2.4638097
• 摩尔折射率: 92.016 cm^3
• 极化性: 35.793674 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4