6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 540859
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H32N4O2/c1-17(2)19-6-4-18(5-7-19)14-26-12-3-10-23(15-26)11-13-27(16-23)22(29)20-8-9-21(28)25-24-20/h4-7,17H,3,8-16H2,1-2H3,(H,25,28)
• InChIKey: KQXLGVTUGJFYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decane-2-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[7-(4-isopropylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.643162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.476078
• LogD (pH = 7.4): 1.1431675
• Log P: 2.6949687
• 摩尔折射率: 114.3629 cm^3
• 极化性: 44.037643 Å^3
• 极化表面积: 65.01 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: 3.81
• LOG S: -4.45
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3