methyl (2S)-2-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamido]-2-phenylacetate

• ChemBase编号: 849170
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)Cn1nnnc1CN(C(C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-12(2)22(3)10-14-19-20-21-23(14)11-15(24)18-16(17(25)26-4)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3,(H,18,24)/t16-/m0/s1
• InChIKey: GIWUYRMKDCINLO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamido]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)acetamido]-2-phenylacetate
• 别名: methyl (2S)-{[(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)acetyl]amino}(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 11.75405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45931733
• LogD (pH = 7.4): 0.5423076
• Log P: 0.5956814
• 摩尔折射率: 108.5868 cm^3
• 极化性: 36.94359 Å^3
• 极化表面积: 102.24 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: 8
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.1
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7