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

• ChemBase编号: 848738
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)CCCn1cncc1
• InChI: InChI=1S/C19H30N4O2/c24-19(2-1-8-21-9-7-20-15-21)23-13-16-3-4-18(23)14-22(12-16)17-5-10-25-11-6-17/h7,9,15-18H,1-6,8,10-14H2/t16-,18+/m0/s1
• InChIKey: MXMOXBILGVNOKZ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(1H-imidazol-1-yl)butanoyl]-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): -3.8196065
• LogD (pH = 7.4): -2.0781238
• Log P: 0.100910455
• 摩尔折射率: 97.4111 cm^3
• 极化性: 37.85381 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5