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

• ChemBase编号: 499009
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCCSC)c1c(C)cccc1)C
• Canonical SMILES: CSCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC
• InChI: InChI=1S/C19H28N2O3S/c1-13-8-6-7-9-14(13)16-15(17(22)20-10-11-25-5)12-19(2,21(16)3)18(23)24-4/h6-9,15-16H,10-12H2,1-5H3,(H,20,22)/t15-,16-,19-/m0/s1
• InChIKey: RRVNRPNXWMXJEW-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• LOG S: -3.54
• 质子受体: 4
• 质子供体: 1
• Log P: 3.26

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 摩尔折射率: 102.0961 cm^3
• 极化性: 40.02059 Å^3
• 极化表面积: 58.64 Å^2
• Acid pKa: 15.795969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60906315
• LogD (pH = 7.4): 2.3018765
• Log P: 2.7499826