8-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 451113
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H21FN2O3/c1-20-12-17(24-16(20)23)8-10-21(11-9-17)15(22)18(6-7-18)13-2-4-14(19)5-3-13/h2-5H,6-12H2,1H3
• InChIKey: NRDSXTGTKOVKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6546155
• LogD (pH = 7.4): 1.6546156
• Log P: 1.6546156
• 摩尔折射率: 85.7374 cm^3
• 极化性: 33.07335 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2