2-[(3,5-difluorophenyl)methyl]-8-(4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 712693
• 分子式: C23H24F2N2O2
• 平均质量: 398.4456664
• 单一同位素质量: 398.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccc(cc1)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H24F2N2O2/c1-16-2-4-18(5-3-16)22(29)26-8-6-23(7-9-26)13-21(28)27(15-23)14-17-10-19(24)12-20(25)11-17/h2-5,10-12H,6-9,13-15H2,1H3
• InChIKey: HIWRDYWNHHOEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(4-methylbenzoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.234511
• LogD (pH = 7.4): 3.2345114
• Log P: 3.2345114
• 摩尔折射率: 107.5775 cm^3
• 极化性: 40.198826 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3