1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4-difluorophenyl)propan-1-one

• ChemBase编号: 342257
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CCc3cc(c(cc3)F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O2/c22-18-8-5-14(10-19(18)23)6-9-20(26)25-12-15-4-7-17(25)13-24(11-15)21(27)16-2-1-3-16/h5,8,10,15-17H,1-4,6-7,9,11-13H2/t15-,17+/m0/s1
• InChIKey: OTXMZAQLQQXLLA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4-difluorophenyl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(3,4-difluorophenyl)propan-1-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[3-(3,4-difluorophenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8498394
• LogD (pH = 7.4): 2.849841
• Log P: 2.849841
• 摩尔折射率: 98.1579 cm^3
• 极化性: 37.56615 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4