methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 390669
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1([C@@](C[C@H](C(=O)N2CCC(CC2)O)[C@@H]1c1ccc(cc1)Cl)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)N1CCC(CC1)O
• InChI: InChI=1S/C20H27ClN2O4/c1-20(19(26)27-3)12-16(18(25)23-10-8-15(24)9-11-23)17(22(20)2)13-4-6-14(21)7-5-13/h4-7,15-17,24H,8-12H2,1-3H3/t16-,17-,20-/m0/s1
• InChIKey: VSVGTKVGRKYOJU-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-(4-hydroxypiperidine-1-carbonyl)-1,2-dimethylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(4-hydroxy-1-piperidinyl)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.555251
• LogD (pH = 7.4): 1.5391437
• Log P: 1.5899724
• 摩尔折射率: 103.3548 cm^3
• 极化性: 40.672745 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3