(1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 472607
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N2O3/c19-16-12-2-1-3-13(17-16)9-18(8-12)7-11-4-5-14-15(6-11)21-10-20-14/h4-6,12-13H,1-3,7-10H2,(H,17,19)/t12-,13+/m1/s1
• InChIKey: LNDSLQPUVGJEFJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.940864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.19467
• LogD (pH = 7.4): 0.5774365
• Log P: 1.5164384
• 摩尔折射率: 77.6166 cm^3
• 极化性: 30.648914 Å^3
• 极化表面积: 50.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.11
• 极化表面积: 50.8 Å^2