4-methyl-2-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 757672
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-14-15-5-2-3-6-16(15)18(24)22(20-14)11-17(23)21-9-4-7-19(12-21)8-10-25-13-19/h2-3,5-6H,4,7-13H2,1H3
• InChIKey: RPHDTFXWTXLYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 4-methyl-2-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.60859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6592652
• LogD (pH = 7.4): 0.6592653
• Log P: 0.6592653
• 摩尔折射率: 94.3992 cm^3
• 极化性: 35.71006 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -3.76
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2