3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 730881
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O2/c19-14-7-13(8-15(20)9-14)11-23-12-18(10-17(23)25)2-5-22(6-3-18)4-1-16(21)24/h7-9H,1-6,10-12H2,(H2,21,24)
• InChIKey: PZJYVROSCAYCFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• 别名: 3-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.47
• LOG S: -2.16
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): -2.738706
• LogD (pH = 7.4): -1.245938
• Log P: 0.54807454
• 摩尔折射率: 90.2008 cm^3
• 极化性: 34.323395 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.279736
• 质子受体: 3
• 质子供体: 1