4-(4-fluorophenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-oxobutanamide

• ChemBase编号: 431764
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C12(OCC(NC(=O)CCC(=O)c3ccc(cc3)F)C1)CCNCC2
• Canonical SMILES: O=C(NC1COC2(C1)CCNCC2)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O3/c19-14-3-1-13(2-4-14)16(22)5-6-17(23)21-15-11-18(24-12-15)7-9-20-10-8-18/h1-4,15,20H,5-12H2,(H,21,23)
• InChIKey: OHRIMPJOWALULI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-1-oxa-8-azaspiro[4.5]dec-3-yl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.534408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8353105
• LogD (pH = 7.4): -2.1367004
• Log P: 0.38394472
• 摩尔折射率: 87.9455 cm^3
• 极化性: 34.14555 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.22
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5