2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 453453
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(nnnc1C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1nnnc1C
• InChI: InChI=1S/C16H26N6O2/c1-12-17-18-19-22(12)11-16(23)21-9-13-2-3-15(21)10-20(8-13)14-4-6-24-7-5-14/h13-15H,2-11H2,1H3/t13-,15+/m0/s1
• InChIKey: QAMIQMPIUPTRGO-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.393727
• LogD (pH = 7.4): -3.0556808
• Log P: -1.0274389
• 摩尔折射率: 102.0225 cm^3
• 极化性: 34.23703 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.77
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3