2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 680493
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C20H28N2O4/c1-13(23)17-9-19(26-4)18(25-3)7-15(17)8-20(24)22-11-14-5-6-16(12-22)21(2)10-14/h7,9,14,16H,5-6,8,10-12H2,1-4H3/t14-,16-/m1/s1
• InChIKey: FBLWAKCYZWQCEH-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 1-(4,5-dimethoxy-2-{2-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.033157
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3700712
• LogD (pH = 7.4): 0.36165935
• Log P: 0.91091436
• 摩尔折射率: 100.1819 cm^3
• 极化性: 38.798805 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5