3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 563638
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC(=O)N)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CCC(=O)N)CC(C)C
• InChI: InChI=1S/C22H32N4O4/c1-16(2)14-26-21(29)25(15-17-4-6-18(30-3)7-5-17)20(28)22(26)9-12-24(13-10-22)11-8-19(23)27/h4-7,16H,8-15H2,1-3H3,(H2,23,27)
• InChIKey: OYEOPDUTVYKZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: 3-{3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}propanamide
• 别名: 3-[1-isobutyl-3-(4-methoxybenzyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.945252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2238238
• LogD (pH = 7.4): -0.6250509
• Log P: 0.9712434
• 摩尔折射率: 113.7566 cm^3
• 极化性: 44.184822 Å^3
• 极化表面积: 96.18 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.69
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6