2-{1-ethyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 747479
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1c(OC)cccc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C/C=C/c1ccccc1OC)CC(=O)N
• InChI: InChI=1S/C21H28N4O4/c1-3-25-20(28)24(15-18(22)26)19(27)21(25)10-13-23(14-11-21)12-6-8-16-7-4-5-9-17(16)29-2/h4-9H,3,10-15H2,1-2H3,(H2,22,26)/b8-6+
• InChIKey: LVLDHAYTIXPSIT-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-8-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{1-ethyl-8-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.806636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0971992
• LogD (pH = 7.4): -0.32553127
• Log P: 0.45665112
• 摩尔折射率: 110.3802 cm^3
• 极化性: 42.179455 Å^3
• 极化表面积: 96.18 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: 1
• Log P: 1.01
• LOG S: -2.23
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 5