7-[(4-fluorophenyl)methyl]-2-(4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 480365
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-17-3-7-19(8-4-17)21(27)26-14-12-23(16-26)11-2-13-25(22(23)28)15-18-5-9-20(24)10-6-18/h3-10H,2,11-16H2,1H3
• InChIKey: MNJYASIDWKBNFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(4-methylbenzoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6037433
• LogD (pH = 7.4): 3.6037438
• Log P: 3.6037438
• 摩尔折射率: 107.4129 cm^3
• 极化性: 40.498314 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: 2.99
• LOG S: -5.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3