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

• ChemBase编号: 579923
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C17H26N4O2/c22-17(12-19-6-5-18-13-19)21-10-14-1-2-16(21)11-20(9-14)15-3-7-23-8-4-15/h5-6,13-16H,1-4,7-12H2/t14-,16+/m0/s1
• InChIKey: LZBCAFRHCPXFFR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-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-(imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3148613
• LogD (pH = 7.4): -2.5123823
• Log P: -0.4247635
• 摩尔折射率: 87.9567 cm^3
• 极化性: 34.176758 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.22
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3