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

• ChemBase编号: 378533
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)OC)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c1-3-24-9-5-15-17(22-13-21-15)19(24)6-10-23(11-7-19)18(25)14-4-8-20-16(12-14)26-2/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: IJEROMVOKLMCJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(2-methoxypyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(2-methoxypyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(2-methoxyisonicotinoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4229665
• LogD (pH = 7.4): 0.0523376
• Log P: 0.52077645
• 摩尔折射率: 100.1318 cm^3
• 极化性: 37.76821 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 3