1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 603318
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C19H23N5O/c25-18(17-16-15(5-8-20-17)22-12-23-16)24-9-6-19(7-10-24)11-21-14-4-2-1-3-13(14)19/h1-4,12,17,20-21H,5-11H2,(H,22,23)
• InChIKey: AWBSMFGKWCWYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1379449
• LogD (pH = 7.4): 0.036356453
• Log P: 0.14233258
• 摩尔折射率: 97.5997 cm^3
• 极化性: 36.7574 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.01
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 1