methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 432693
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCn1nc(cc1)C)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C20H25FN4O3/c1-13-8-10-25(23-13)11-9-22-19(26)15-12-17(20(27)28-3)24(2)18(15)14-6-4-5-7-16(14)21/h4-8,10,15,17-18H,9,11-12H2,1-3H3,(H,22,26)/t15-,17-,18-/m0/s1
• InChIKey: ZXUYODNBZZCXCA-SZMVWBNQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(3-methyl-1H-pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-{[2-(3-methylpyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-({[2-(3-methyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.779491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6999334
• LogD (pH = 7.4): 1.4858516
• Log P: 1.5150793
• 摩尔折射率: 113.016 cm^3
• 极化性: 39.385616 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.5
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6