methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[methyl(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 635599
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: [C@@H]1(C(=O)N(C2CCOCC2)C)[C@@H](N([C@@](C1)(C(=O)OC)C)C)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C21H29ClN2O4/c1-21(20(26)27-4)13-17(19(25)23(2)16-9-11-28-12-10-16)18(24(21)3)14-5-7-15(22)8-6-14/h5-8,16-18H,9-13H2,1-4H3/t17-,18-,21-/m0/s1
• InChIKey: LTVHRQYQDFVLTE-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[methyl(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[methyl(oxan-4-yl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[methyl(tetrahydro-2H-pyran-4-yl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1983769
• LogD (pH = 7.4): 2.1822703
• Log P: 2.233099
• 摩尔折射率: 108.106 cm^3
• 极化性: 42.577885 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.16
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4