4-methyl-2-(2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 838930
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCC2(CC1)CCN(CCC2)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-17-18-6-3-4-7-19(18)21(28)26(23-17)16-20(27)25-14-10-22(11-15-25)8-5-12-24(2)13-9-22/h3-4,6-7H,5,8-16H2,1-2H3
• InChIKey: DWUMRWUWSYJUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-{9-methyl-3,9-diazaspiro[5.6]dodecan-3-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 4-methyl-2-[2-(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)-2-oxoethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.614391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1684227
• LogD (pH = 7.4): -1.3653977
• Log P: 1.3022077
• 摩尔折射率: 110.8848 cm^3
• 极化性: 42.046684 Å^3
• 极化表面积: 56.22 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: 1.71
• LOG S: -3.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2