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

• ChemBase编号: 615241
• 分子式: C18H24F2N2O3S
• 平均质量: 386.4565664
• 单一同位素质量: 386.14757008
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCCCSC)c1c(c(F)ccc1)F)C
• Canonical SMILES: CSCCCNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)OC
• InChI: InChI=1S/C18H24F2N2O3S/c1-22-14(18(24)25-2)10-12(17(23)21-8-5-9-26-3)16(22)11-6-4-7-13(19)15(11)20/h4,6-7,12,14,16H,5,8-10H2,1-3H3,(H,21,23)/t12-,14-,16-/m0/s1
• InChIKey: MLAZHCUYKZLUQV-NOLJZWGESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.349584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.951731
• LogD (pH = 7.4): 2.2982504
• Log P: 2.3050663
• 摩尔折射率: 97.4858 cm^3
• 极化性: 37.67555 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6