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

• ChemBase编号: 449496
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(n1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-3-9-25-10-6-14-17(21-13-20-14)19(25)7-11-24(12-8-19)18(27)15-4-5-16(26)23(2)22-15/h4-5,13H,3,6-12H2,1-2H3,(H,20,21)
• InChIKey: IRACXKOLMQONIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2238002
• LogD (pH = 7.4): -0.67012376
• Log P: 0.07972889
• 摩尔折射率: 103.8508 cm^3
• 极化性: 38.796757 Å^3
• 极化表面积: 84.9 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.69
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3