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

• ChemBase编号: 487667
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc2c(OCO2)cc1)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N2O3/c1-2-7-20-15-5-4-14(18(20)21)10-19(11-15)9-13-3-6-16-17(8-13)23-12-22-16/h3,6,8,14-15H,2,4-5,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: GPPIGLBLSRLALL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylmethyl)-6-propyl-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): -0.15500426
• LogD (pH = 7.4): 1.5873699
• Log P: 2.1748762
• 摩尔折射率: 87.1849 cm^3
• 极化性: 34.325863 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.64
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4