2-(8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

• ChemBase编号: 326473
• 分子式: C22H25ClN4O4
• 平均质量: 444.9113
• 单一同位素质量: 444.15643298
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)c1ccc(cc1)Cl)CC(=O)N
• InChI: InChI=1S/C22H25ClN4O4/c1-2-27-21(30)26(14-19(24)28)20(29)22(27)9-11-25(12-10-22)13-17-7-8-18(31-17)15-3-5-16(23)6-4-15/h3-8H,2,9-14H2,1H3,(H2,24,28)
• InChIKey: XDXNXLZAKHOCQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-(8-{[5-(4-chlorophenyl)-2-furyl]methyl}-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.705254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7465448
• LogD (pH = 7.4): -0.02470878
• Log P: 1.2359245
• 摩尔折射率: 115.8078 cm^3
• 极化性: 45.830795 Å^3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.65
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5