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

• ChemBase编号: 507974
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(nnnc1C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1nnnc1C)C
• InChI: InChI=1S/C16H26N6O/c1-12(2)6-7-20-8-14-4-5-15(20)10-21(9-14)16(23)11-22-13(3)17-18-19-22/h6,14-15H,4-5,7-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: NXTXVCQFFXUUAP-HUUCEWRRSA-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-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4489303
• LogD (pH = 7.4): -0.688036
• Log P: 0.3726211
• 摩尔折射率: 102.6652 cm^3
• 极化性: 33.987934 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4