1-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 413836
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H28N2O2/c1-15(22)18-6-3-16(4-7-18)11-20-12-17-5-8-19(14-20)21(13-17)9-10-23-2/h3-4,6-7,17,19H,5,8-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: TVYHZOUXOHEBAI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2805092
• LogD (pH = 7.4): 0.45535636
• Log P: 1.8425204
• 摩尔折射率: 93.9185 cm^3
• 极化性: 36.61056 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6