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

• ChemBase编号: 827239
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H19FN4O3/c1-2-20-18-21-7-12(8-22-18)16(24)23-9-14(15(10-23)17(25)26)11-4-3-5-13(19)6-11/h3-8,14-15H,2,9-10H2,1H3,(H,25,26)(H,20,21,22)/t14-,15+/m0/s1
• InChIKey: CPUKWSQUOKAUHQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.597278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62889034
• LogD (pH = 7.4): -2.0665195
• Log P: 1.2820282
• 摩尔折射率: 94.8924 cm^3
• 极化性: 34.553696 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.25
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5