(3S,4S)-4-cyclopropyl-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 575464
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]([C@H](C3CC3)C1)C(=O)O)cnn2C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N5O3/c1-19-13-9(4-16-19)14(21)18-12(17-13)7-20-5-10(8-2-3-8)11(6-20)15(22)23/h4,8,10-11H,2-3,5-7H2,1H3,(H,22,23)(H,17,18,21)/t10-,11+/m0/s1
• InChIKey: HVPVKECRGYYOQV-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6797094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1123478
• LogD (pH = 7.4): -3.4463704
• Log P: -3.1081681
• 摩尔折射率: 94.4215 cm^3
• 极化性: 30.829441 Å^3
• 极化表面积: 99.82 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: 2
• Log P: -0.47
• LOG S: -2.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4