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

• ChemBase编号: 546469
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)N(CCC1CCOCC1)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nnnn1CC(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H32N6O3/c1-14-10-23(11-15(2)27-14)12-17-19-20-21-24(17)13-18(25)22(3)7-4-16-5-8-26-9-6-16/h14-16H,4-13H2,1-3H3/t14-,15+
• InChIKey: SFQQAKVDIXRWEZ-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-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.17146689
• LogD (pH = 7.4): -0.11209286
• Log P: -0.11128087
• 摩尔折射率: 114.9881 cm^3
• 极化性: 39.418766 Å^3
• 极化表面积: 85.61 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: 8
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.38
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7