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

• ChemBase编号: 451508
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-3-10-25-11-7-16-18(22-14-21-16)20(25)8-12-24(13-9-20)19(26)17-6-4-5-15(2)23-17/h4-6,14H,3,7-13H2,1-2H3,(H,21,22)
• InChIKey: SSYSAUYHVJJAGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0827811
• LogD (pH = 7.4): 0.456802
• Log P: 1.123733
• 摩尔折射率: 102.0986 cm^3
• 极化性: 38.84495 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.85
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3