(2S,4S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-4-(3-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 492862
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H](C(=O)N[C@@H](c2ccc(cc2)OC)C)C[C@H](NC(=O)c2cc(ccc2)C)C1)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C23H29N3O3/c1-15-6-5-7-18(12-15)22(27)25-19-13-21(26(3)14-19)23(28)24-16(2)17-8-10-20(29-4)11-9-17/h5-12,16,19,21H,13-14H2,1-4H3,(H,24,28)(H,25,27)/t16-,19+,21+/m1/s1
• InChIKey: TVKGWBAZLPNHGT-PBEJRMEISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-4-(3-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-4-(3-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1-methyl-4-[(3-methylbenzoyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3998531
• LogD (pH = 7.4): 2.5400238
• Log P: 2.6178799
• 摩尔折射率: 113.7034 cm^3
• 极化性: 43.770836 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.79
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6