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

• ChemBase编号: 841828
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1nc(cc(n1)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)nc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-13-7-14(2)21-17(20-13)10-22-8-15-9-23(16-5-3-4-6-16)12-19(15,11-22)18(24)25/h7,15-16H,3-6,8-12H2,1-2H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: FCLHBTMKDSETOV-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5166895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7953286
• LogD (pH = 7.4): -1.4694977
• Log P: -1.4639446
• 摩尔折射率: 96.0415 cm^3
• 极化性: 37.3884 Å^3
• 极化表面积: 69.56 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: 6
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.05
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4