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

• ChemBase编号: 458570
• 分子式: C23H33N5O4
• 平均质量: 443.53922
• 单一同位素质量: 443.25325456
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)CC(=O)N)C
• InChI: InChI=1S/C23H33N5O4/c1-16(2)8-11-28-22(32)27(15-20(24)30)21(31)23(28)9-12-26(13-10-23)14-18-4-6-19(7-5-18)25-17(3)29/h4-7,16H,8-15H2,1-3H3,(H2,24,30)(H,25,29)
• InChIKey: KAUVNXQPWMVPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(4-acetamidophenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(4-acetamidophenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[4-(acetylamino)benzyl]-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: 14.343393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4309914
• LogD (pH = 7.4): -0.6921083
• Log P: 0.49622723
• 摩尔折射率: 122.135 cm^3
• 极化性: 46.55812 Å^3
• 极化表面积: 116.05 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: 2
• Log P: 1.16
• LOG S: -3.0
• 极化表面积: 116.05 Å^2
• 可自由旋转的化学键: 7