2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 731933
• 分子式: C17H28N8O2
• 平均质量: 376.45662
• 单一同位素质量: 376.23352218
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(N(Cc1nnnn1CC(=O)N1CCC[C@H]1c1onc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H28N8O2/c1-11(2)16-18-17(27-20-16)13-7-6-8-24(13)15(26)10-25-14(19-21-22-25)9-23(5)12(3)4/h11-13H,6-10H2,1-5H3/t13-/m0/s1
• InChIKey: JAHNFUCEDACYDM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-1-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-1-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: N-[(1-{2-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methylpropan-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2835376
• LogD (pH = 7.4): 1.2855605
• Log P: 1.33892
• 摩尔折射率: 113.9397 cm^3
• 极化性: 37.89149 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 7