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

• ChemBase编号: 425856
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: NC(=O)CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C17H21F2N3O2/c18-13-5-12(6-14(19)7-13)9-22-11-17(8-16(22)24)1-3-21(4-2-17)10-15(20)23/h5-7H,1-4,8-11H2,(H2,20,23)
• InChIKey: QRIBFIJEFXBYHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.02412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5419515
• LogD (pH = 7.4): 0.031243414
• Log P: 0.31106183
• 摩尔折射率: 85.5014 cm^3
• 极化性: 32.49803 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.32
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4