(3S,4R)-4-(4-fluorophenyl)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 841349
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H22FN3O3/c1-23(10-14-6-8-22-9-7-14)13-19(25)24-11-17(18(12-24)20(26)27)15-2-4-16(21)5-3-15/h2-9,17-18H,10-13H2,1H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: IKVBYSOSEWZUMG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(4-fluorophenyl)-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(4-fluorophenyl)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9818192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3055719
• LogD (pH = 7.4): -1.8037974
• Log P: -1.3169739
• 摩尔折射率: 98.5539 cm^3
• 极化性: 37.80448 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.19
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6