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

• ChemBase编号: 408290
• 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)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)OCc1ccccc1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H30N6O2/c1-21-10-12-22(13-11-21)16-29-28(35)27-15-25(34-20-30-31-32-34)18-33(27)17-24-8-5-9-26(14-24)36-19-23-6-3-2-4-7-23/h2-14,20,25,27H,15-19H2,1H3,(H,29,35)/t25-,27+/m1/s1
• InChIKey: REFAJVKWMUOLJA-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6180198
• LogD (pH = 7.4): 3.8540397
• Log P: 3.9554007
• 摩尔折射率: 152.0113 cm^3
• 极化性: 53.344814 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: -5.48
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9