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

• ChemBase编号: 518411
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCCSC)c1c(C)cccc1)C
• Canonical SMILES: CSCCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC
• InChI: InChI=1S/C20H30N2O3S/c1-14-9-6-7-10-15(14)17-16(18(23)21-11-8-12-26-5)13-20(2,22(17)3)19(24)25-4/h6-7,9-10,16-17H,8,11-13H2,1-5H3,(H,21,23)/t16-,17-,20-/m0/s1
• InChIKey: CNNCXZRSJVWQHZ-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8249302
• LogD (pH = 7.4): 2.5177436
• Log P: 2.9658499
• 摩尔折射率: 106.8075 cm^3
• 极化性: 41.860928 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: 3.58
• LOG S: -3.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6