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

• ChemBase编号: 487091
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(=O)Cc2ccc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H24N2O/c1-13-3-5-14(6-4-13)9-17(20)19-11-15-7-8-16(12-19)18(2)10-15/h3-6,15-16H,7-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LJNNEVFZZZCYAU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylphenyl)ethanone
• 别名: (1R*,5R*)-6-methyl-3-[(4-methylphenyl)acetyl]-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): -0.74334335
• LogD (pH = 7.4): 0.9960363
• Log P: 2.1820307
• 摩尔折射率: 81.8939 cm^3
• 极化性: 31.7937 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: 2.6
• LOG S: -3.41
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2