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

• ChemBase编号: 710394
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C22H24N2O2/c1-16-4-2-3-5-19(16)17-6-8-18(9-7-17)21(26)24-12-10-22(11-13-24)14-20(25)23-15-22/h2-9H,10-15H2,1H3,(H,23,25)
• InChIKey: IGFUQXJEEREJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(2-methylphenyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[4-(2-methylphenyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2'-methylbiphenyl-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.391235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6481833
• LogD (pH = 7.4): 2.6481836
• Log P: 2.6481836
• 摩尔折射率: 102.7716 cm^3
• 极化性: 40.37117 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2