2-(4-ethoxyphenyl)-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: 561488
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C22H30N4O2/c1-3-28-20-8-5-17(6-9-20)10-22(27)26-12-18-4-7-19(26)13-25(11-18)14-21-16(2)23-15-24-21/h5-6,8-9,15,18-19H,3-4,7,10-14H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: IPOBTYHVTAUWMU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-[(4-ethoxyphenyl)acetyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7531386
• LogD (pH = 7.4): 1.027886
• Log P: 1.5251204
• 摩尔折射率: 110.1009 cm^3
• 极化性: 42.549088 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6