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

• ChemBase编号: 629995
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3c(c(c(cc3)OC)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H28N2O3/c1-13-18(23-3)8-6-16(19(13)24-4)11-21-10-15-5-7-17(21)12-20(9-15)14(2)22/h6,8,15,17H,5,7,9-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: GJUGBJDNRREOPB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2,4-dimethoxy-3-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2,4-dimethoxy-3-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5286798
• LogD (pH = 7.4): 1.2040973
• Log P: 1.7568215
• 摩尔折射率: 94.711 cm^3
• 极化性: 36.81904 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.4
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4