2-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 436011
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C15H19ClN4O3/c1-18-7-2-5-15(14(18)23)6-8-19(10-15)13(22)9-20-12(21)4-3-11(16)17-20/h3-4H,2,5-10H2,1H3
• InChIKey: TVPJRCQRYVTRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3-chloro-6-oxopyridazin-1-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-chloro-6-oxopyridazin-1(6H)-yl)acetyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.603384
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56704915
• LogD (pH = 7.4): -0.5670489
• Log P: -0.5670489
• 摩尔折射率: 85.9546 cm^3
• 极化性: 32.269344 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.74
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2