6-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 593777
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)CCC2=NNC(=O)CC2)CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-4-2-5-19(14-18)15-26-12-3-10-23(16-26)11-13-27(17-23)22(29)9-7-20-6-8-21(28)25-24-20/h2,4-5,14H,3,6-13,15-17H2,1H3,(H,25,28)
• InChIKey: FGBXFKFZYIWAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(3-{7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{3-[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-3-oxopropyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.885222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3908145
• LogD (pH = 7.4): 0.18466736
• Log P: 1.8286495
• 摩尔折射率: 114.3117 cm^3
• 极化性: 44.03935 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5