1-methyl-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 463402
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nnc(c3n(ccn3)C)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1ccc(nn1)c1nccn1C)C
• InChI: InChI=1S/C18H22N6O3/c1-22-10-7-19-16(22)13-3-4-14(21-20-13)24-8-5-18(6-9-24)12(17(26)27)11-15(25)23(18)2/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3,(H,26,27)
• InChIKey: VFPPVMMSRCIAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0470424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7563362
• LogD (pH = 7.4): -3.3948226
• Log P: -0.59588253
• 摩尔折射率: 109.6807 cm^3
• 极化性: 37.276802 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.95
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 3