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

• ChemBase编号: 485086
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCOCc1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCOCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-20-17-10-9-16(19(20)23)12-21(13-17)18(22)8-5-11-24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: CSIUFDUHMVRWBH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(benzyloxy)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(benzyloxy)butanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(benzyloxy)butanoyl]-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): 1.2507588
• LogD (pH = 7.4): 1.250759
• Log P: 1.2507591
• 摩尔折射率: 92.3244 cm^3
• 极化性: 35.919678 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6