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

• ChemBase编号: 743549
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc[nH]c1C)C(=O)O
• Canonical SMILES: Cc1[nH]cnc1CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O2/c1-13-16(20-12-19-13)9-21-7-14-8-22(15-5-3-2-4-6-15)11-18(14,10-21)17(23)24/h12,14-15H,2-11H2,1H3,(H,19,20)(H,23,24)/t14-,18-/m0/s1
• InChIKey: VSEUXJJPGLHQNX-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.755154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8406322
• LogD (pH = 7.4): -1.757064
• Log P: -1.6012255
• 摩尔折射率: 92.8668 cm^3
• 极化性: 36.071033 Å^3
• 极化表面积: 72.46 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: 1.82
• LOG S: -5.25
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4