2-cyclopentyl-9-(3,4-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 746962
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)F)F)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H26F2N2O2/c22-17-6-5-15(13-18(17)23)20(27)24-11-9-21(10-12-24)8-7-19(26)25(14-21)16-3-1-2-4-16/h5-6,13,16H,1-4,7-12,14H2
• InChIKey: WMVIZMQRHRFETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(3,4-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(3,4-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(3,4-difluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7958865
• LogD (pH = 7.4): 2.7958872
• Log P: 2.7958872
• 摩尔折射率: 98.9379 cm^3
• 极化性: 37.358658 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2