8-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 348691
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-6-7-17(13-20(16)24)12-18-4-2-3-5-19(18)22(28)26-10-8-23(9-11-26)14-21(27)25-15-23/h2-7,13H,8-12,14-15H2,1H3,(H,25,27)
• InChIKey: UJOHJPITBRQOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(3-fluoro-4-methylbenzyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.286805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2354538
• LogD (pH = 7.4): 3.235454
• Log P: 3.2354543
• 摩尔折射率: 107.589 cm^3
• 极化性: 40.4254 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3