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

• ChemBase编号: 851225
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)NCc1cc(c(cc1C)OC)C)C(C)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C(C)C)NCc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H35N3O3/c1-14(2)24-13-18(11-19(24)21(25)22-7-8-26-5)23-12-17-9-16(4)20(27-6)10-15(17)3/h9-10,14,18-19,23H,7-8,11-13H2,1-6H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: ISUAOBLLWPCTBF-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.510271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1286675
• LogD (pH = 7.4): 0.32955176
• Log P: 2.2006931
• 摩尔折射率: 109.197 cm^3
• 极化性: 42.69531 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: 2.99
• LOG S: -2.24
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6