2-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 714934
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)22-8-5-6-19(18(22)26)7-9-21(12-19)17(25)11-23-16(24)10-14(3)15(4)20-23/h10,13H,5-9,11-12H2,1-4H3
• InChIKey: OOOXSKKRHSLBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,4-dimethyl-6-oxopyridazin-1(6H)-yl)acetyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.605139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16601324
• LogD (pH = 7.4): 0.16601378
• Log P: 0.16601379
• 摩尔折射率: 99.1717 cm^3
• 极化性: 37.685226 Å^3
• 极化表面积: 73.29 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: 0.18
• LOG S: -3.29
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3