(1R,5R)-6-methyl-3-[2-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 421216
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)c2c(OCC=C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: C=CCOc1ccccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H24N2O2/c1-3-10-22-17-7-5-4-6-16(17)18(21)20-12-14-8-9-15(13-20)19(2)11-14/h3-7,14-15H,1,8-13H2,2H3/t14-,15-/m1/s1
• InChIKey: PEBYVOYUWRNVKL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[2-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[2-(prop-2-en-1-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[2-(allyloxy)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41151464
• LogD (pH = 7.4): 1.3621535
• Log P: 2.2620225
• 摩尔折射率: 88.4272 cm^3
• 极化性: 33.922123 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.29
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4