1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 495806
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: n1(CC(=O)N2CC3(CN(Cc4c(F)cccc4)CCC3)CC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccccc1F)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C21H25FN4O3/c22-17-5-2-1-4-16(17)12-24-10-3-8-21(14-24)9-11-25(15-21)20(29)13-26-19(28)7-6-18(27)23-26/h1-2,4-7H,3,8-15H2,(H,23,27)
• InChIKey: SOCCYNCPMPOINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• 别名: 1-{2-[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,2-dihydro-3,6-pyridazinedione

理论计算性质

JChem

• Acid pKa: 10.576007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9712642
• LogD (pH = 7.4): -0.20284589
• Log P: 0.54306567
• 摩尔折射率: 106.8589 cm^3
• 极化性: 40.391773 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 2.5
• LOG S: -2.09
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4