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

• ChemBase编号: 515594
• 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)Cc1cc(OC)ccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C22H32N4O4/c1-16(2)7-10-26-21(29)25(15-19(23)27)20(28)22(26)8-11-24(12-9-22)14-17-5-4-6-18(13-17)30-3/h4-6,13,16H,7-12,14-15H2,1-3H3,(H2,23,27)
• InChIKey: GYKRSMITUVFWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(3-methoxybenzyl)-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: 15.911462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7548076
• LogD (pH = 7.4): 3.2452706E-4
• Log P: 1.1008456
• 摩尔折射率: 113.7352 cm^3
• 极化性: 44.184998 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: 2.06
• LOG S: -2.3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6