5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 536422
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ccc(nn1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-13-2-5-16(23-22-13)24-10-7-19(8-11-24)17-15(20-12-21-17)6-9-25(19)18(26)14-3-4-14/h2,5,12,14H,3-4,6-11H2,1H3,(H,20,21)
• InChIKey: PPERVEYIEQTELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.25
• 极化表面积: 78.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19830494
• LogD (pH = 7.4): 0.2774463
• Log P: 0.289982
• 摩尔折射率: 100.602 cm^3
• 极化性: 37.14891 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2