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

• ChemBase编号: 408419
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: C1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN2O2/c1-2-12-23-13-3-8-20(18(23)25)11-14-24(15-20)19(26)21(9-10-21)16-4-6-17(22)7-5-16/h4-7H,2-3,8-15H2,1H3
• InChIKey: NVSVZDCTXHJVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(4-fluorophenyl)cyclopropanecarbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-7-propyl-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): 2.8606188
• LogD (pH = 7.4): 2.8606195
• Log P: 2.8606195
• 摩尔折射率: 98.3564 cm^3
• 极化性: 37.849125 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: 2.89
• LOG S: -4.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4