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

• ChemBase编号: 364375
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C22H26N6O/c1-17-6-5-9-19(12-17)14-27-15-20(28-16-24-25-26-28)13-21(27)22(29)23-11-10-18-7-3-2-4-8-18/h2-9,12,16,20-21H,10-11,13-15H2,1H3,(H,23,29)/t20-,21-/m0/s1
• InChIKey: LZMXNRZFHHBRIW-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89234173
• LogD (pH = 7.4): 2.4295373
• Log P: 2.67726
• 摩尔折射率: 125.6905 cm^3
• 极化性: 43.080257 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7