1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 547241
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nnn1)CN1C[C@@H](O[C@@H](C1)C)C)CC(=O)N1[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1nnnn1CC(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C17H28N6O2/c1-12-7-21(8-13(2)25-12)10-16-18-19-20-23(16)11-17(24)22-9-14-4-3-5-15(22)6-14/h12-15H,3-11H2,1-2H3/t12-,13+,14-,15+/m1/s1
• InChIKey: NCHCGMPNNXKGDD-BARDWOONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5S)-6-azabicyclo[3.2.1]octan-6-yl]-2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (1R*,5S*)-6-[(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)acetyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28627318
• LogD (pH = 7.4): 0.34564716
• Log P: 0.34645915
• 摩尔折射率: 106.1698 cm^3
• 极化性: 36.144257 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.6
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4