7-[(3-methoxyphenyl)methyl]-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 436866
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)C2=NNC(=O)CC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C21H26N4O4/c1-29-16-5-2-4-15(12-16)13-24-10-3-8-21(20(24)28)9-11-25(14-21)19(27)17-6-7-18(26)23-22-17/h2,4-5,12H,3,6-11,13-14H2,1H3,(H,23,26)
• InChIKey: YZJDKLHIFZNAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methoxyphenyl)methyl]-2-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methoxyphenyl)methyl]-2-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methoxybenzyl)-2-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.642288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6964145
• LogD (pH = 7.4): 0.69639295
• Log P: 0.69641495
• 摩尔折射率: 106.4666 cm^3
• 极化性: 40.84263 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: 1.14
• LOG S: -3.29
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3