2-[1-(3-methylbutyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 368264
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c2c(C)cccc2)ccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)CC(=O)N)C
• InChI: InChI=1S/C28H36N4O3/c1-20(2)11-14-32-27(35)31(19-25(29)33)26(34)28(32)12-15-30(16-13-28)18-22-8-6-9-23(17-22)24-10-5-4-7-21(24)3/h4-10,17,20H,11-16,18-19H2,1-3H3,(H2,29,33)
• InChIKey: XIKXXRJADMQARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-8-{[3-(2-methylphenyl)phenyl]methyl}-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-[(2'-methyl-3-biphenylyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.915432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22449833
• LogD (pH = 7.4): 1.8236339
• Log P: 3.4191637
• 摩尔折射率: 137.4494 cm^3
• 极化性: 54.35751 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.58
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7