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

• ChemBase编号: 415982
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CN(C1CCN(CC1)C)C)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H28FN3O3/c1-22-8-6-16(7-9-22)23(2)13-19(25)24-11-17(18(12-24)20(26)27)14-4-3-5-15(21)10-14/h3-5,10,16-18H,6-9,11-13H2,1-2H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: KHUWQVYGDMMJKZ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9097147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9626694
• LogD (pH = 7.4): -2.0177822
• Log P: -1.997507
• 摩尔折射率: 101.5493 cm^3
• 极化性: 39.11466 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.85
• LOG S: -3.53
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5