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

• ChemBase编号: 449322
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCn1c(ncc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1ccnc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H28N4O3/c1-14-20-6-7-22(14)9-8-21-10-16-11-23(13-19(16,12-21)18(25)26)17(24)15-4-2-3-5-15/h6-7,15-16H,2-5,8-13H2,1H3,(H,25,26)/t16-,19-/m0/s1
• InChIKey: QHPUYTAQJSYDPF-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.73

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.4060843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2309222
• LogD (pH = 7.4): -2.376436
• Log P: -2.3172505
• 摩尔折射率: 96.9113 cm^3
• 极化性: 37.549618 Å^3
• 极化表面积: 78.67 Å^2