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

• ChemBase编号: 331784
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)CCCn1c(ncc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-20-7-10-22(15)9-4-8-21-11-16-12-23(17-5-2-3-6-17)14-19(16,13-21)18(24)25/h7,10,16-17H,2-6,8-9,11-14H2,1H3,(H,24,25)/t16-,19-/m1/s1
• InChIKey: IHLBMTYXPVJYSD-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6563091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3921447
• LogD (pH = 7.4): -3.0563838
• Log P: -1.856456
• 摩尔折射率: 97.3175 cm^3
• 极化性: 37.83287 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.39
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6