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

• ChemBase编号: 534076
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCCc1ncccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C22H26FN3O3/c1-26-19(22(28)29-2)14-17(20(26)16-10-3-4-11-18(16)23)21(27)25-13-7-9-15-8-5-6-12-24-15/h3-6,8,10-12,17,19-20H,7,9,13-14H2,1-2H3,(H,25,27)/t17-,19-,20-/m0/s1
• InChIKey: VOIZOFBAYOYQCE-IHPCNDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.862223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4066058
• LogD (pH = 7.4): 2.238228
• Log P: 2.2680748
• 摩尔折射率: 106.82 cm^3
• 极化性: 41.721954 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7