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

• ChemBase编号: 481729
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(=O)CCCOc2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCCOc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-19-12-15-9-10-16(19)14-20(13-15)18(21)8-5-11-22-17-6-3-2-4-7-17/h2-4,6-7,15-16H,5,8-14H2,1H3/t15-,16-/m1/s1
• InChIKey: RGXQXGDFNSFJAS-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]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenoxybutan-1-one
• 别名: (1R*,5R*)-6-methyl-3-(4-phenoxybutanoyl)-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): -1.0250301
• LogD (pH = 7.4): 0.72029895
• Log P: 1.876847
• 摩尔折射率: 87.5473 cm^3
• 极化性: 34.382126 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5