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

• ChemBase编号: 353076
• 分子式: C19H27ClN2O3S
• 平均质量: 398.94728
• 单一同位素质量: 398.14309141
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCCSC)(C(=O)OC)C)C
• Canonical SMILES: CSCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)OC
• InChI: InChI=1S/C19H27ClN2O3S/c1-19(18(24)25-3)12-15(17(23)21-10-5-11-26-4)16(22(19)2)13-6-8-14(20)9-7-13/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,23)/t15-,16-,19-/m0/s1
• InChIKey: KXQKKKYAPFTUBQ-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0413923
• LogD (pH = 7.4): 3.0079942
• Log P: 3.056473
• 摩尔折射率: 106.5711 cm^3
• 极化性: 41.976013 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: 3.84
• LOG S: -4.33
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6