5-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide

• ChemBase编号: 723874
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)CCCC(=O)N)CC2)C
• Canonical SMILES: NC(=O)CCCC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-22-19(26)16(15-6-3-2-4-7-15)14-20(22)10-12-23(13-11-20)18(25)9-5-8-17(21)24/h2-4,6-7,16H,5,8-14H2,1H3,(H2,21,24)
• InChIKey: DOGAXUDYCZNBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide
• IUPAC传统名: 5-{1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-5-oxopentanamide
• 别名: 5-(1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-5-oxopentanamide

理论计算性质

JChem

• Acid pKa: 16.229336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.039185308
• LogD (pH = 7.4): -0.03918501
• Log P: -0.039185006
• 摩尔折射率: 98.7525 cm^3
• 极化性: 38.287407 Å^3
• 极化表面积: 83.71 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: 0.36
• LOG S: -2.11
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 5