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

• ChemBase编号: 838337
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)CC(=O)N)C
• InChI: InChI=1S/C21H30N4O4/c1-15(2)6-9-25-20(29)24(14-18(22)27)19(28)21(25)7-10-23(11-8-21)13-16-4-3-5-17(26)12-16/h3-5,12,15,26H,6-11,13-14H2,1-2H3,(H2,22,27)
• InChIKey: AJGQELZKBKTSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(3-hydroxyphenyl)methyl]-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-(3-hydroxybenzyl)-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: 9.453719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6944528
• LogD (pH = 7.4): 0.07419704
• Log P: 0.7429951
• 摩尔折射率: 109.2529 cm^3
• 极化性: 42.27896 Å^3
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.04
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 6