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

• ChemBase编号: 529816
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1cnnn1
• InChI: InChI=1S/C24H28N6O2/c1-2-14-32-23-11-7-6-10-20(23)16-29-17-21(30-18-26-27-28-30)15-22(29)24(31)25-13-12-19-8-4-3-5-9-19/h2-11,18,21-22H,1,12-17H2,(H,25,31)/t21-,22+/m1/s1
• InChIKey: LKJTWIOGQRJSDZ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5375171
• LogD (pH = 7.4): 2.6626887
• Log P: 2.7374172
• 摩尔折射率: 136.2752 cm^3
• 极化性: 47.27526 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: 3.48
• LOG S: -4.1
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 10