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

• ChemBase编号: 624922
• 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)NCc1ccc(cc1)C)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
• InChI: InChI=1S/C24H28N6O2/c1-3-12-32-23-7-5-4-6-20(23)15-29-16-21(30-17-26-27-28-30)13-22(29)24(31)25-14-19-10-8-18(2)9-11-19/h3-11,17,21-22H,1,12-16H2,2H3,(H,25,31)/t21-,22-/m0/s1
• InChIKey: HEPJEEJPLAUNSN-VXKWHMMOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7665563
• LogD (pH = 7.4): 2.888171
• Log P: 2.9621773
• 摩尔折射率: 136.5614 cm^3
• 极化性: 47.19605 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: 3.76
• LOG S: -4.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9