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

• ChemBase编号: 606746
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCc3cc4c(OCO4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N2O4/c25-21(9-6-15-5-8-19-20(10-15)28-14-27-19)24-12-16-4-7-18(24)13-23(11-16)22(26)17-2-1-3-17/h5,8,10,16-18H,1-4,6-7,9,11-14H2/t16-,18+/m0/s1
• InChIKey: QNHVOKYYXLKVRG-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.187669
• LogD (pH = 7.4): 2.1876707
• Log P: 2.1876707
• 摩尔折射率: 103.492 cm^3
• 极化性: 40.66515 Å^3
• 极化表面积: 59.08 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: 2.85
• LOG S: -4.44
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4