7-[(4-fluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 787586
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)C2(CC2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H25FN2O2/c1-19(8-9-19)17(24)23-12-10-20(14-23)7-2-11-22(18(20)25)13-15-3-5-16(21)6-4-15/h3-6H,2,7-14H2,1H3
• InChIKey: YXBLFPMPLWIVSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(1-methylcyclopropanecarbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-[(1-methylcyclopropyl)carbonyl]-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): 2.5719573
• LogD (pH = 7.4): 2.5719583
• Log P: 2.5719585
• 摩尔折射率: 93.6014 cm^3
• 极化性: 36.01319 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: 1.66
• LOG S: -2.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3