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

• ChemBase编号: 540239
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCc1ccccc1)CC(=O)N
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C25H30N4O4/c1-33-21-9-7-20(8-10-21)17-27-15-12-25(13-16-27)23(31)28(18-22(26)30)24(32)29(25)14-11-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H2,26,30)
• InChIKey: CANVGMBOZLAFHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.774954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3494514
• LogD (pH = 7.4): 0.4062611
• Log P: 1.5030618
• 摩尔折射率: 124.6806 cm^3
• 极化性: 48.239426 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: 2.17
• LOG S: -2.75
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 7