3-methyl-8-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 324520
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O4/c1-20-12-18(26-17(20)25)6-8-21(9-7-18)15(23)11-22-16(24)14-5-3-2-4-13(14)10-19-22/h2-5,10H,6-9,11-12H2,1H3
• InChIKey: FZFIVEZAPHAYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(1-oxophthalazin-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 2-[2-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.61314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.042806823
• LogD (pH = 7.4): -0.04280681
• Log P: -0.042806808
• 摩尔折射率: 94.0409 cm^3
• 极化性: 35.14643 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.23
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2