6-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 834624
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1=C(C(=O)N2CC3(CN(CC4CC4)CCC3)CC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C18H28N4O2/c1-20-16(23)6-5-15(19-20)17(24)22-10-8-18(13-22)7-2-9-21(12-18)11-14-3-4-14/h14H,2-13H2,1H3
• InChIKey: JPHJKDNNYLUXOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.681559
• LogD (pH = 7.4): -1.4881623
• Log P: 0.7297397
• 摩尔折射率: 92.3982 cm^3
• 极化性: 35.6534 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.72
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3