(2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 858361
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1C)OC)C)Cc1ccccc1
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C25H35N3O3/c1-18-13-24(31-4)19(2)12-21(18)15-27-22-14-23(25(29)26-10-11-30-3)28(17-22)16-20-8-6-5-7-9-20/h5-9,12-13,22-23,27H,10-11,14-17H2,1-4H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: WJRBIHQAGIEDIJ-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.447555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.071747735
• LogD (pH = 7.4): 1.2866617
• Log P: 3.1517832
• 摩尔折射率: 124.6422 cm^3
• 极化性: 48.6105 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.9
• LOG S: -3.2
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8