(3aR,6aR)-2-cyclopentyl-5-(pyrimidin-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 700009
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ncccn1
• InChI: InChI=1S/C17H24N4O2/c22-16(23)17-11-20(10-15-18-6-3-7-19-15)8-13(17)9-21(12-17)14-4-1-2-5-14/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,22,23)/t13-,17-/m1/s1
• InChIKey: AWIAWSKRJDMOLB-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3632343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1115649
• LogD (pH = 7.4): -1.8688866
• Log P: -1.8653575
• 摩尔折射率: 86.8585 cm^3
• 极化性: 33.865395 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: 1.74
• LOG S: -5.06
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4