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

• ChemBase编号: 339314
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NC1(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H26N6O2/c1-14-10-24(11-15(2)27-14)12-17-21-22-23-25(17)13-18(26)20-19(8-9-19)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,20,26)/t14-,15+
• InChIKey: ZXBIXVBHNMXDEI-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-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.138227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93026084
• LogD (pH = 7.4): 0.98963493
• Log P: 0.99044764
• 摩尔折射率: 113.8333 cm^3
• 极化性: 39.07024 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.92
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6