3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 411768
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c1-24-9-8-21-11-16-2-5-17(21)13-22(12-16)20(23)7-4-15-3-6-18-19(10-15)26-14-25-18/h3,6,10,16-17H,2,4-5,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: WIFUYGXXCVNVDA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-(2-methoxyethyl)-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): -1.1293254
• LogD (pH = 7.4): 0.63198817
• Log P: 1.689436
• 摩尔折射率: 98.2641 cm^3
• 极化性: 38.711174 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6