5-cyclopropanecarbonyl-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 615117
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H25N5O2/c1-14-3-2-4-17(24-14)20(28)25-11-8-21(9-12-25)18-16(22-13-23-18)7-10-26(21)19(27)15-5-6-15/h2-4,13,15H,5-12H2,1H3,(H,22,23)
• InChIKey: PZVZLPFDSAYBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(6-methylpyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(6-methylpyridin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20354809
• LogD (pH = 7.4): 0.23899792
• Log P: 0.2510933
• 摩尔折射率: 104.4964 cm^3
• 极化性: 39.740387 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.36
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2