3-methyl-8-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 693933
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)ccc1C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13-3-4-14(11-15(13)23-10-7-20-17(23)25)16(24)22-8-5-19(6-9-22)12-21(2)18(26)27-19/h3-4,11H,5-10,12H2,1-2H3,(H,20,25)
• InChIKey: CYMVXZXUFCJPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23027687
• LogD (pH = 7.4): 0.23027702
• Log P: 0.23027703
• 摩尔折射率: 98.8208 cm^3
• 极化性: 37.30855 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.81
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2