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

• ChemBase编号: 575777
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H24N2O2/c1-18-10-14-6-7-15(18)12-19(11-14)17(20)9-13-4-3-5-16(8-13)21-2/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: BTGPKGPUIPWDFG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3-methoxyphenyl)-1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(3-methoxyphenyl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3995957
• LogD (pH = 7.4): 0.34362122
• Log P: 1.510938
• 摩尔折射率: 83.3159 cm^3
• 极化性: 32.53555 Å^3

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.05