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

• ChemBase编号: 451532
• 分子式: C16H26N8O2S
• 平均质量: 394.49504
• 单一同位素质量: 394.18994311
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCSc1nccn1C
• InChI: InChI=1S/C16H26N8O2S/c1-12-8-23(9-13(2)26-12)10-14-19-20-21-24(14)11-15(25)17-5-7-27-16-18-4-6-22(16)3/h4,6,12-13H,5,7-11H2,1-3H3,(H,17,25)/t12-,13+
• InChIKey: DOJWAJIDLLQHSX-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-[(1-methyl-1H-imidazol-2-yl)sulfanyl]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-[(1-methylimidazol-2-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.908128
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40147758
• LogD (pH = 7.4): -0.16734856
• Log P: -0.16365008
• 摩尔折射率: 116.4958 cm^3
• 极化性: 39.66531 Å^3
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.64
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8