5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 737607
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)7-11-27-12-8-18-20(24-15-23-18)22(27)9-13-26(14-10-22)21(28)19-6-4-5-17(3)25-19/h4-7,15H,8-14H2,1-3H3,(H,23,24)
• InChIKey: HWXRJYSLXQQNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(6-methylpyridine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-1'-[(6-methylpyridin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.098805055
• LogD (pH = 7.4): 1.2843733
• Log P: 1.6056489
• 摩尔折射率: 111.9442 cm^3
• 极化性: 42.285965 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: 1.82
• LOG S: -3.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3