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

• ChemBase编号: 423821
• 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)NCCc1ccccc1)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)OCc1ccccc1)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C28H30N6O2/c35-28(29-16-15-22-7-3-1-4-8-22)27-17-25(34-21-30-31-32-34)19-33(27)18-23-11-13-26(14-12-23)36-20-24-9-5-2-6-10-24/h1-14,21,25,27H,15-20H2,(H,29,35)/t25-,27+/m1/s1
• InChIKey: DXHNGCCXDRQDQB-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.035377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3792264
• LogD (pH = 7.4): 3.6261582
• Log P: 3.7306404
• 摩尔折射率: 151.7251 cm^3
• 极化性: 53.424603 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.42
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10