(2S,4S)-1-{[4-(benzyloxy)phenyl]methyl}-N-[(4-methylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 598202
• 分子式: C28H30N6O2
• 平均质量: 482.5768
• 单一同位素质量: 482.24302423
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccc1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H30N6O2/c1-21-7-9-22(10-8-21)16-29-28(35)27-15-25(34-20-30-31-32-34)18-33(27)17-23-11-13-26(14-12-23)36-19-24-5-3-2-4-6-24/h2-14,20,25,27H,15-19H2,1H3,(H,29,35)/t25-,27-/m0/s1
• InChIKey: SMJUCCFPUCTZDN-BDYUSTAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(benzyloxy)phenyl]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-(benzyloxy)phenyl]methyl}-N-[(4-methylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(benzyloxy)benzyl]-N-(4-methylbenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.879308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6144922
• LogD (pH = 7.4): 3.8532624
• Log P: 3.9554007
• 摩尔折射率: 152.0113 cm^3
• 极化性: 53.344784 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.51
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9