(3aR,6aR)-2-cyclohexyl-5-(4-methylpyrimidine-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 767198
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ncnc3)C)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1cncnc1C)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-13-16(7-20-12-21-13)17(24)23-9-14-8-22(15-5-3-2-4-6-15)10-19(14,11-23)18(25)26/h7,12,14-15H,2-6,8-11H2,1H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: CSDZMWQQAAZCEA-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9637053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1966748
• LogD (pH = 7.4): -2.19567
• Log P: -2.195669
• 摩尔折射率: 96.8694 cm^3
• 极化性: 36.977295 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3