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

• ChemBase编号: 556942
• 分子式: C18H25FN6O2
• 平均质量: 376.4285032
• 单一同位素质量: 376.20230229
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN6O2/c1-13-9-24(10-14(2)27-13)11-17-21-22-23-25(17)12-18(26)20-8-7-15-3-5-16(19)6-4-15/h3-6,13-14H,7-12H2,1-2H3,(H,20,26)/t13-,14+
• InChIKey: HROMEEGOZTVGGO-OKILXGFUSA-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-(4-fluorophenyl)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-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.53285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9722907
• LogD (pH = 7.4): 1.0316656
• Log P: 1.0324775
• 摩尔折射率: 111.7039 cm^3
• 极化性: 37.672646 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: 1.54
• LOG S: -2.98
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7