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

• ChemBase编号: 756418
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(Cc2c(cccc2C)C)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c(C)cccc1C
• InChI: InChI=1S/C18H26N2O/c1-13-5-4-6-14(2)18(13)12-20-10-16-7-8-17(20)11-19(9-16)15(3)21/h4-6,16-17H,7-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IXQRBQRGJBLWDG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2,6-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2,6-dimethylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-(2,6-dimethylbenzyl)-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): -0.67351913
• LogD (pH = 7.4): 0.8569448
• Log P: 2.5855854
• 摩尔折射率: 86.8258 cm^3
• 极化性: 33.5591 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.71
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2