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

• ChemBase编号: 636824
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1([C@H]([C@@H](C(=O)N[C@@H]2CC[C@H](CC2)O)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C22H32N2O4/c1-14-7-5-6-8-17(14)19-18(13-22(2,24(19)3)21(27)28-4)20(26)23-15-9-11-16(25)12-10-15/h5-8,15-16,18-19,25H,9-13H2,1-4H3,(H,23,26)/t15-,16-,18-,19-,22-/m0/s1
• InChIKey: HVLWKZPMYZLNRB-KJDZKPBBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3038081
• LogD (pH = 7.4): 1.9707668
• Log P: 2.3701656
• 摩尔折射率: 107.6539 cm^3
• 极化性: 42.380295 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.15
• LOG S: -3.43
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4