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

• ChemBase编号: 650606
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NCc1cc(c(cc1C)OC)C)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(C)C
• InChI: InChI=1S/C21H35N3O2/c1-13(2)23-21(25)19-10-18(12-24(19)14(3)4)22-11-17-8-16(6)20(26-7)9-15(17)5/h8-9,13-14,18-19,22H,10-12H2,1-7H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: GRQGGWGTXFIKDU-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,1-bis(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-diisopropyl-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-diisopropyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.614066
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40928116
• LogD (pH = 7.4): 1.142747
• Log P: 3.0210516
• 摩尔折射率: 107.3209 cm^3
• 极化性: 42.009953 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -2.67
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4