(3S,4R)-1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 557348
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c1-11-16(9-22(2)21-11)20-17(24)10-23-7-14(15(8-23)18(25)26)12-4-3-5-13(19)6-12/h3-6,9,14-15H,7-8,10H2,1-2H3,(H,20,24)(H,25,26)/t14-,15+/m0/s1
• InChIKey: LIVJHBPNLPISBG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamoyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-{[(1,3-dimethylpyrazol-4-yl)carbamoyl]methyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl}-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.027184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5896816
• LogD (pH = 7.4): -1.9536489
• Log P: -1.5860085
• 摩尔折射率: 106.2548 cm^3
• 极化性: 35.397648 Å^3
• 极化表面积: 87.46 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: 1.92
• LOG S: -3.47
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5