(2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 768808
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1c(ccc(c1)C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@@H](C[C@H]1C(=O)NC(C)C)NCc1cc(C)ccc1C
• InChI: InChI=1S/C26H37N3O3/c1-17(2)28-26(30)23-13-22(27-14-21-12-18(3)10-11-19(21)4)16-29(23)15-20-8-7-9-24(31-5)25(20)32-6/h7-12,17,22-23,27H,13-16H2,1-6H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: OCUGOFIMQVMRIC-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-{[(2,5-dimethylphenyl)methyl]amino}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,3-dimethoxybenzyl)-4-[(2,5-dimethylbenzyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.319929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64163315
• LogD (pH = 7.4): 1.878057
• Log P: 3.8144705
• 摩尔折射率: 129.2293 cm^3
• 极化性: 50.437893 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -3.62
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6