(3S,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 516226
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c22-12-4-7-20(8-5-12)15-3-6-18-17(19-15)21-9-13(11-1-2-11)14(10-21)16(23)24/h3,6,11-14,22H,1-2,4-5,7-10H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: ALXCPBQZYQAJIQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.857471
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4192489
• LogD (pH = 7.4): -0.9938136
• Log P: -0.396589
• 摩尔折射率: 91.0092 cm^3
• 极化性: 33.76061 Å^3
• 极化表面积: 89.79 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.56
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4