(2S,4R)-1-benzyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 701863
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(c(c(cc1)OC)C)C)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-17(2)27-25(29)23-13-22(16-28(23)15-20-9-7-6-8-10-20)26-14-21-11-12-24(30-5)19(4)18(21)3/h6-12,17,22-23,26H,13-16H2,1-5H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: UPKXOTBMDRFPTH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-benzyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-benzyl-N-isopropyl-4-{[(4-methoxy-2,3-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-1-benzyl-N-isopropyl-4-[(4-methoxy-2,3-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.534398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69407344
• LogD (pH = 7.4): 2.1017888
• Log P: 3.9721417
• 摩尔折射率: 122.7661 cm^3
• 极化性: 47.934776 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -3.42
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6