1-[(1S,5R)-6-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 392917
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)OC)OC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O5/c1-12(22)20-9-13-5-6-14(11-20)21(10-13)19(23)15-7-8-16(24-2)18(26-4)17(15)25-3/h7-8,13-14H,5-6,9-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: KLTHFBXEUXHUHP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2,3,4-trimethoxybenzoyl)-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): 0.44232425
• LogD (pH = 7.4): 0.44232452
• Log P: 0.44232452
• 摩尔折射率: 96.4621 cm^3
• 极化性: 37.09943 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.6
• LOG S: -3.21
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4