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

• ChemBase编号: 695388
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H21FN4O3/c1-11-14(8-21-19(22-11)23(2)3)17(25)24-9-15(16(10-24)18(26)27)12-5-4-6-13(20)7-12/h4-8,15-16H,9-10H2,1-3H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: QAWWRWMOVVULSM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.790032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12010049
• LogD (pH = 7.4): -1.6183637
• Log P: 1.3592968
• 摩尔折射率: 98.9701 cm^3
• 极化性: 36.306335 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: 1.83
• LOG S: -3.48
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4