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

• ChemBase编号: 486936
• 分子式: C16H19ClN2O2
• 平均质量: 306.78726
• 单一同位素质量: 306.11350554
• SMILES: N1(C(=O)c2c(Cl)cccc2)[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)c1ccccc1Cl
• InChI: InChI=1S/C16H19ClN2O2/c1-11(20)18-8-12-6-7-13(10-18)19(9-12)16(21)14-4-2-3-5-15(14)17/h2-5,12-13H,6-10H2,1H3/t12-,13+/m0/s1
• InChIKey: BYTGTTROQFWQEV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(2-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(2-chlorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2-chlorobenzoyl)-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): 1.5193827
• LogD (pH = 7.4): 1.519383
• Log P: 1.519383
• 摩尔折射率: 81.8773 cm^3
• 极化性: 31.396786 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: 1.64
• LOG S: -2.84
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1