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

• ChemBase编号: 534359
• 分子式: C20H26FN7O2
• 平均质量: 415.4645432
• 单一同位素质量: 415.21320133
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C20H26FN7O2/c1-13-8-27(9-14(2)30-13)11-19-23-24-25-28(19)12-20(29)26(3)10-17-7-15-6-16(21)4-5-18(15)22-17/h4-7,13-14,22H,8-12H2,1-3H3/t13-,14+
• InChIKey: VRMCUYSCYWBDAC-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-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.722572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9260695
• LogD (pH = 7.4): 0.98544353
• Log P: 0.9862555
• 摩尔折射率: 122.8096 cm^3
• 极化性: 42.82694 Å^3
• 极化表面积: 92.17 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: 1.74
• LOG S: -3.55
• 极化表面积: 92.17 Å^2
• 可自由旋转的化学键: 6