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

• ChemBase编号: 314828
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OCCO)ccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C23H34N4O5/c1-17(2)6-9-27-22(31)26(16-20(24)29)21(30)23(27)7-10-25(11-8-23)15-18-4-3-5-19(14-18)32-13-12-28/h3-5,14,17,28H,6-13,15-16H2,1-2H3,(H2,24,29)
• InChIKey: VDZBRVAVDDTIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• IUPAC传统名: 2-(8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• 别名: 2-[8-[3-(2-hydroxyethoxy)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: 15.039522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4419768
• LogD (pH = 7.4): -0.6863022
• Log P: 0.4107436
• 摩尔折射率: 120.0275 cm^3
• 极化性: 46.666237 Å^3
• 极化表面积: 116.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.14
• 极化表面积: 116.41 Å^2
• 可自由旋转的化学键: 9