(1R,5R)-6-methyl-3-[4-(2-methylpropyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 743709
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)C
• InChI: InChI=1S/C19H28N2O/c1-14(2)10-15-4-7-17(8-5-15)19(22)21-12-16-6-9-18(13-21)20(3)11-16/h4-5,7-8,14,16,18H,6,9-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: JUKNGXVHHZFVHW-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[4-(2-methylpropyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[4-(2-methylpropyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-isobutylbenzoyl)-6-methyl-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): 0.60659635
• LogD (pH = 7.4): 2.373918
• Log P: 3.3780217
• 摩尔折射率: 91.5931 cm^3
• 极化性: 35.261105 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3