(3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 659862
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C20H21N3O3/c1-12-4-2-3-5-15(12)16-10-23(11-17(16)20(25)26)19(24)14-8-21-18(22-9-14)13-6-7-13/h2-5,8-9,13,16-17H,6-7,10-11H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: GCOPAYGGZOFDPL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-cyclopropylpyrimidine-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7191498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5607389
• LogD (pH = 7.4): -0.99016184
• Log P: 2.3428404
• 摩尔折射率: 96.8524 cm^3
• 极化性: 36.465424 Å^3
• 极化表面积: 83.39 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: 1
• Log P: 1.03
• LOG S: -2.64
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4