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

• ChemBase编号: 841004
• 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)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccn1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H26N4O3/c1-20-7-6-19-15(20)10-21-8-14-9-22(12-18(14,11-21)17(24)25)16(23)13-4-2-3-5-13/h6-7,13-14H,2-5,8-12H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: KIDFTBBQQUYAGG-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2041185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.27748
• LogD (pH = 7.4): -2.4159694
• Log P: -2.2791522
• 摩尔折射率: 92.3212 cm^3
• 极化性: 35.788944 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4