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

• ChemBase编号: 524905
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H25FN2O2/c1-21-12-3-10-19(18(21)24)11-13-22(14-19)17(23)5-2-4-15-6-8-16(20)9-7-15/h6-9H,2-5,10-14H2,1H3
• InChIKey: QCNBGULFJNCQAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)butanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)butanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[4-(4-fluorophenyl)butanoyl]-7-methyl-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): 2.2351515
• LogD (pH = 7.4): 2.235152
• Log P: 2.235152
• 摩尔折射率: 91.0125 cm^3
• 极化性: 34.89985 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4