8-{3-[(3-fluorophenyl)methoxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 497221
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1cc(OCc2cc(F)ccc2)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1cccc(c1)OCc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O3/c23-18-5-1-3-16(11-18)14-28-19-6-2-4-17(12-19)21(27)25-9-7-22(8-10-25)13-20(26)24-15-22/h1-6,11-12H,7-10,13-15H2,(H,24,26)
• InChIKey: JSRRDNDNCFBWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(3-fluorophenyl)methoxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[(3-fluorophenyl)methoxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[(3-fluorobenzyl)oxy]benzoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.38
• 极化表面积: 58.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.974798
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1970403
• LogD (pH = 7.4): 2.1970406
• Log P: 2.1970406
• 摩尔折射率: 103.8864 cm^3
• 极化性: 39.431194 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4