2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 630055
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H28N4O3/c1-3-11-24-12-6-9-22(21(24)29)10-13-25(15-22)19(27)14-26-20(28)18-8-5-4-7-17(18)16(2)23-26/h4-5,7-8H,3,6,9-15H2,1-2H3
• InChIKey: HQPNHNZOBWOCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 4-methyl-2-[2-oxo-2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)ethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.604332
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0083417
• LogD (pH = 7.4): 1.0083424
• Log P: 1.0083424
• 摩尔折射率: 110.4787 cm^3
• 极化性: 41.751823 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -3.17
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4