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

• ChemBase编号: 683799
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(c(n1C)C)C)C(=O)O
• Canonical SMILES: Cc1c(C)nc(n1C)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H32N4O2/c1-14-15(2)22(3)18(21-14)11-23-9-16-10-24(17-7-5-4-6-8-17)13-20(16,12-23)19(25)26/h16-17H,4-13H2,1-3H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: VQPDLZMCOHQZRU-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8044298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3998568
• LogD (pH = 7.4): -1.3252987
• Log P: -1.2530776
• 摩尔折射率: 102.2042 cm^3
• 极化性: 39.593754 Å^3
• 极化表面积: 61.6 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: 3.14
• LOG S: -6.58
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4