2-(2H-1,3-benzodioxol-5-yl)-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: 566892
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N4O3/c1-14-18(23-12-22-14)11-24-8-16-2-4-17(10-24)25(9-16)21(26)7-15-3-5-19-20(6-15)28-13-27-19/h3,5-6,12,16-17H,2,4,7-11,13H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: AMHKNXGKKKINLF-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-ylacetyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3183358
• LogD (pH = 7.4): 0.45949224
• Log P: 0.9492172
• 摩尔折射率: 104.656 cm^3
• 极化性: 40.66657 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 1.56
• LOG S: -3.32
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 4