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

• ChemBase编号: 824520
• 分子式: C16H18Cl2N2O2
• 平均质量: 341.23232
• 单一同位素质量: 340.07453319
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)Cl)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H18Cl2N2O2/c1-10(21)19-7-11-2-4-13(9-19)20(8-11)16(22)12-3-5-14(17)15(18)6-12/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: XRPKUTYZHZSHRA-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1234274
• LogD (pH = 7.4): 2.1234276
• Log P: 2.1234276
• 摩尔折射率: 86.6821 cm^3
• 极化性: 33.331642 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1