6-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 419033
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1nn(c(=O)cc1)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(n1)C)nc[nH]2
• InChI: InChI=1S/C18H22N6O3/c1-12(25)24-8-5-13-16(20-11-19-13)18(24)6-9-23(10-7-18)17(27)14-3-4-15(26)22(2)21-14/h3-4,11H,5-10H2,1-2H3,(H,19,20)
• InChIKey: NNENPMUTVWOOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-({5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylpyridazin-3-one
• 别名: 6-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0272639
• LogD (pH = 7.4): -1.5848016
• Log P: -1.5727072
• 摩尔折射率: 98.8494 cm^3
• 极化性: 36.775738 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.39
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 1