(2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 530554
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
• InChI: InChI=1S/C23H28N6O2/c1-16-4-6-18(7-5-16)12-24-23(30)21-11-20(29-15-25-26-27-29)14-28(21)13-19-8-9-22(31-3)17(2)10-19/h4-10,15,20-21H,11-14H2,1-3H3,(H,24,30)/t20-,21-/m0/s1
• InChIKey: ONQPTDCPYWBRPK-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(4-methoxy-3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-methoxy-3-methylbenzyl)-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.951014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2824425
• LogD (pH = 7.4): 2.6123517
• Log P: 2.744349
• 摩尔折射率: 132.4399 cm^3
• 极化性: 45.522137 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.1
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6