6-(4-methoxyphenyl)-9-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-6,9-diazaspiro[4.5]decan-7-one

• ChemBase编号: 409365
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: N1(C(=O)C(c2n[nH]c(=O)c3c2cccc3)C)CC(=O)N(C2(C1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC21CCCC2)C(=O)C(c1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C26H28N4O4/c1-17(23-20-7-3-4-8-21(20)24(32)28-27-23)25(33)29-15-22(31)30(26(16-29)13-5-6-14-26)18-9-11-19(34-2)12-10-18/h3-4,7-12,17H,5-6,13-16H2,1-2H3,(H,28,32)
• InChIKey: MYCDFFOARDVMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-9-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanoyl]-6,9-diazaspiro[4.5]decan-7-one
• IUPAC传统名: 6-(4-methoxyphenyl)-9-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,9-diazaspiro[4.5]decan-7-one
• 别名: 4-{2-[6-(4-methoxyphenyl)-7-oxo-6,9-diazaspiro[4.5]dec-9-yl]-1-methyl-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 11.043234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.636283
• LogD (pH = 7.4): 2.6361964
• Log P: 2.6362839
• 摩尔折射率: 126.8053 cm^3
• 极化性: 48.322937 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.47
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3