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

• ChemBase编号: 516921
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H31N5O/c1-4-18-13-17(5-9-23-18)21(28)26-11-7-22(8-12-26)20-19(24-15-25-20)6-10-27(22)14-16(2)3/h5,9,13,15-16H,4,6-8,10-12,14H2,1-3H3,(H,24,25)
• InChIKey: FCMWHQVTBJXPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-ethylpyridine-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-ethylpyridine-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-ethylisonicotinoyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72699976
• LogD (pH = 7.4): 0.85146165
• Log P: 1.8033915
• 摩尔折射率: 111.5691 cm^3
• 极化性: 42.521015 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: 1.75
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4