3-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 864491
• 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(c(cc1)F)F
• Canonical SMILES: NC(=O)CCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c19-14-2-1-13(9-15(14)20)11-23-12-18(10-17(23)25)4-7-22(8-5-18)6-3-16(21)24/h1-2,9H,3-8,10-12H2,(H2,21,24)
• InChIKey: YJLYZVDFYOPWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: 3-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• 别名: 3-[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.279736
• 质子受体: 3
• 质子供体: 1
• 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: 34.321335 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.36
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5