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

• ChemBase编号: 539575
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3cc(c(c(c3)OC)OC)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)C(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-13(22)20-9-14-5-6-16(12-20)21(10-14)11-15-7-17(23-2)19(25-4)18(8-15)24-3/h7-8,14,16H,5-6,9-12H2,1-4H3/t14-,16+/m0/s1
• InChIKey: WBHWMKBEWGPRRX-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91930586
• LogD (pH = 7.4): 0.7236976
• Log P: 1.0857289
• 摩尔折射率: 96.133 cm^3
• 极化性: 37.582996 Å^3
• 极化表面积: 51.24 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: 1.35
• LOG S: -2.89
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5