2-cyclopropyl-9-(2,3,4-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 468166
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CC3)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H21F3N2O2/c20-14-4-3-13(16(21)17(14)22)18(26)23-9-7-19(8-10-23)6-5-15(25)24(11-19)12-1-2-12/h3-4,12H,1-2,5-11H2
• InChIKey: MKMKZFNBWHTCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-(2,3,4-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-(2,3,4-trifluorobenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(2,3,4-trifluorobenzoyl)-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): 2.0494516
• LogD (pH = 7.4): 2.0494518
• Log P: 2.0494518
• 摩尔折射率: 89.9523 cm^3
• 极化性: 33.485615 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: 0.96
• LOG S: -2.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2