(1S,5R)-3-{[4-(benzyloxy)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 314415
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1ccc(OCc2ccccc2)cc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-23-20-10-9-19(22(23)25)14-24(15-20)13-17-7-11-21(12-8-17)26-16-18-5-3-2-4-6-18/h2-8,11-12,19-20H,9-10,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: BRZZUFDKQVWHQT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(benzyloxy)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(benzyloxy)phenyl]methyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(benzyloxy)benzyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6608068
• LogD (pH = 7.4): 2.4336944
• Log P: 3.2391143
• 摩尔折射率: 103.2212 cm^3
• 极化性: 40.295753 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: 3.14
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5