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

• ChemBase编号: 511105
• 分子式: C29H32N6O3
• 平均质量: 512.60278
• 单一同位素质量: 512.25358891
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1cc(c(OCc2ccccc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C29H32N6O3/c1-37-28-16-24(12-13-27(28)38-20-23-10-6-3-7-11-23)18-34-19-25(35-21-31-32-33-35)17-26(34)29(36)30-15-14-22-8-4-2-5-9-22/h2-13,16,21,25-26H,14-15,17-20H2,1H3,(H,30,36)/t25-,26+/m1/s1
• InChIKey: HAVJFTNIYXTXTJ-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5004995
• LogD (pH = 7.4): 3.5173519
• Log P: 3.5729692
• 摩尔折射率: 158.1883 cm^3
• 极化性: 55.942726 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.29
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10