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

• ChemBase编号: 748344
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H26N4O2/c1-3-22-10-16(21)20-7-13-4-5-14(20)8-19(6-13)9-15-12(2)17-11-18-15/h11,13-14H,3-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
• InChIKey: OZPBNJKJOSYSHW-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.6522245
• LogD (pH = 7.4): -0.8521631
• Log P: -0.32566968
• 摩尔折射率: 85.3692 cm^3
• 极化性: 32.98574 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.055653
• 质子受体: 4