7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 533949
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: C1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H21FN2O3/c1-20-11-17(24-16(20)23)7-2-10-21(12-17)15(22)18(8-9-18)13-3-5-14(19)6-4-13/h3-6H,2,7-12H2,1H3
• InChIKey: IAGYGAIGDRNRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[1-(4-fluorophenyl)cyclopropanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-3-methyl-1-oxa-3,7-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): 2.1120183
• LogD (pH = 7.4): 2.1120186
• Log P: 2.1120186
• 摩尔折射率: 85.5166 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: 1.84
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2