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

• ChemBase编号: 434812
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(cc(cc1C)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C18H26N2O/c1-12-7-13(2)17(14(3)8-12)18(21)20-10-15-5-6-16(20)11-19(4)9-15/h7-8,15-16H,5-6,9-11H2,1-4H3/t15-,16+/m0/s1
• InChIKey: OVCYAVCNDDJGGB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(2,4,6-trimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(2,4,6-trimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(mesitylcarbonyl)-3-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): 0.28527978
• LogD (pH = 7.4): 2.019606
• Log P: 3.228708
• 摩尔折射率: 87.9249 cm^3
• 极化性: 33.262295 Å^3
• 极化表面积: 23.55 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: 2.52
• LOG S: -3.44
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1