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

• ChemBase编号: 570575
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCc1cc2c(nccc2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H25N7O2/c1-14-10-26(11-15(2)29-14)12-19-23-24-25-27(19)13-20(28)22-9-16-5-6-18-17(8-16)4-3-7-21-18/h3-8,14-15H,9-13H2,1-2H3,(H,22,28)/t14-,15+
• InChIKey: GJWYIBJTWJFNCQ-GASCZTMLSA-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-(quinolin-6-ylmethyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(quinolin-6-ylmethyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(6-quinolinylmethyl)acetamide

理论计算性质

JChem

• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.945867
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6622398
• LogD (pH = 7.4): 0.7574781
• Log P: 0.75876904
• 摩尔折射率: 120.6538 cm^3
• 极化性: 42.708946 Å^3

Provided by Chembridge

• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.84