(3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 637975
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1cc(=O)n2c(ncn2)[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H24N6O3/c25-15-5-13(21-17-19-11-20-24(15)17)8-22-6-12-7-23(14-3-1-2-4-14)10-18(12,9-22)16(26)27/h5,11-12,14H,1-4,6-10H2,(H,26,27)(H,19,20,21)/t12-,18-/m1/s1
• InChIKey: FSJSCWIYUBKHQQ-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.180254
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.3729062
• LogD (pH = 7.4): -2.3057172
• Log P: -2.2590008
• 摩尔折射率: 101.3934 cm^3
• 极化性: 37.39714 Å^3
• 极化表面积: 103.59 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: 7
• 质子供体: 2
• Log P: 1.43
• LOG S: -5.21
• 极化表面积: 106.83 Å^2
• 可自由旋转的化学键: 4