(1R,5R)-3-cyclobutanecarbonyl-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 741213
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3c(cc4c(c3)OCO4)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O4/c1-25-18-8-20-19(26-13-27-20)7-16(18)11-22-9-14-5-6-17(22)12-23(10-14)21(24)15-3-2-4-15/h7-8,14-15,17H,2-6,9-13H2,1H3/t14-,17-/m1/s1
• InChIKey: OSIMXOOOYPTXGR-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5216033
• LogD (pH = 7.4): 2.0259902
• Log P: 2.2486696
• 摩尔折射率: 100.9737 cm^3
• 极化性: 39.807503 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4