(3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 660271
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(nc(nc2)c2cnccc2)C)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C19H20N4O3/c1-11-14(8-21-17(22-11)13-3-2-6-20-7-13)18(24)23-9-15(12-4-5-12)16(10-23)19(25)26/h2-3,6-8,12,15-16H,4-5,9-10H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: SDQMZWZNEDRHJT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.214469
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48649138
• LogD (pH = 7.4): -2.1500993
• Log P: 0.54187965
• 摩尔折射率: 104.8857 cm^3
• 极化性: 36.33528 Å^3
• 极化表面积: 96.28 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: 0.38
• LOG S: -2.09
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 4