3-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 440114
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H28N4O3/c1-16-4-2-5-17(10-16)12-23-8-3-6-21(14-23)7-9-24(15-21)19(27)13-25-18(26)11-22-20(25)28/h2,4-5,10H,3,6-9,11-15H2,1H3,(H,22,28)
• InChIKey: BRXWUVHDOKLYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 3-{2-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.090099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5418832
• LogD (pH = 7.4): -0.9664839
• Log P: 0.6775252
• 摩尔折射率: 106.0784 cm^3
• 极化性: 40.85499 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4