5-butyl-1'-(4,6-dimethylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 500037
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1c(cc(nc1)C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1C)C)nc[nH]2
• InChI: InChI=1S/C22H31N5O/c1-4-5-9-27-10-6-19-20(25-15-24-19)22(27)7-11-26(12-8-22)21(28)18-14-23-17(3)13-16(18)2/h13-15H,4-12H2,1-3H3,(H,24,25)
• InChIKey: ULKDKJJIRZLARF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9169728
• LogD (pH = 7.4): 0.8495369
• Log P: 1.6958728
• 摩尔折射率: 112.1128 cm^3
• 极化性: 42.44448 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4