(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 708956
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O2/c1-14-18(22-12-21-14)11-23-7-16-2-4-17(10-23)24(9-16)8-15-3-5-19-20(6-15)26-13-25-19/h3,5-6,12,16-17H,2,4,7-11,13H2,1H3,(H,21,22)/t16-,17+/m0/s1
• InChIKey: AQDKCJVXUFCJFL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8167207
• LogD (pH = 7.4): 0.7661114
• Log P: 1.6124562
• 摩尔折射率: 100.2755 cm^3
• 极化性: 39.128708 Å^3
• 极化表面积: 53.62 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: 1.51
• LOG S: -2.07
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 4