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

• ChemBase编号: 531457
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C(=O)(NC1CC2(OC1)CCNCC2)c1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C21H23FN2O2/c22-18-6-2-4-16(12-18)15-3-1-5-17(11-15)20(25)24-19-13-21(26-14-19)7-9-23-10-8-21/h1-6,11-12,19,23H,7-10,13-14H2,(H,24,25)
• InChIKey: BKOQKALKSNSYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{1-oxa-8-azaspiro[4.5]decan-3-yl}benzamide
• 别名: 3'-fluoro-N-1-oxa-8-azaspiro[4.5]dec-3-ylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.124466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9130127
• LogD (pH = 7.4): -0.21440305
• Log P: 2.3062427
• 摩尔折射率: 99.0418 cm^3
• 极化性: 39.24633 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3