(3S,4R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 761245
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C20H24N4O3/c1-12-7-5-6-8-14(12)16-10-24(11-17(16)19(26)27)18(25)15-9-21-20(23(3)4)22-13(15)2/h5-9,16-17H,10-11H2,1-4H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: ZUYOEXUNHNTNAM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.898688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37532955
• LogD (pH = 7.4): -1.1917746
• Log P: 1.7524576
• 摩尔折射率: 103.7949 cm^3
• 极化性: 38.336723 Å^3
• 极化表面积: 86.63 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: 2.24
• LOG S: -3.8
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4