1-(benzyloxy)-8-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 666462
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1)C
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1)CCN(CC2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C26H28N4O4/c1-18(23-20-9-5-6-10-21(20)24(32)28-27-23)25(33)29-15-13-26(14-16-29)12-11-22(31)30(26)34-17-19-7-3-2-4-8-19/h2-10,18H,11-17H2,1H3,(H,28,32)
• InChIKey: JFZRFWTZDDFHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 4-{2-[1-(benzyloxy)-2-oxo-1,8-diazaspiro[4.5]dec-8-yl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1907053
• LogD (pH = 7.4): 2.190619
• Log P: 2.1907065
• 摩尔折射率: 127.0005 cm^3
• 极化性: 48.34806 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.24
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 5