2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 533062
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1sccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1cccs1
• InChI: InChI=1S/C16H24N6O2S/c1-12-8-21(9-13(2)24-12)10-15-18-19-20-22(15)11-16(23)17-6-5-14-4-3-7-25-14/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,17,23)/t12-,13+
• InChIKey: MWAFVBXTCMHKRP-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.043933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7424701
• LogD (pH = 7.4): 0.80184495
• Log P: 0.80265695
• 摩尔折射率: 108.4878 cm^3
• 极化性: 36.66487 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.44
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7