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

• ChemBase编号: 760184
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C19H28N2O/c1-3-10-20-12-16-8-9-18(20)14-21(13-16)19(22)11-17-7-5-4-6-15(17)2/h4-7,16,18H,3,8-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: PVUACVUMOOACJL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2-methylphenyl)acetyl]-6-propyl-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): -0.19671726
• LogD (pH = 7.4): 1.3350335
• Log P: 3.061361
• 摩尔折射率: 91.1665 cm^3
• 极化性: 35.483818 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4