(1S,5R)-3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 847625
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3cc4c(OCO4)cc3)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N2O4/c1-19-14-5-4-13(18(19)22)9-20(10-14)17(21)7-3-12-2-6-15-16(8-12)24-11-23-15/h2,6,8,13-14H,3-5,7,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: CURXVDFQSPBGBD-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0768752
• LogD (pH = 7.4): 1.0768754
• Log P: 1.0768754
• 摩尔折射率: 86.8938 cm^3
• 极化性: 34.043747 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3