5-butyl-1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 627277
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-4-10-25-11-5-15-16(23-14-22-15)19(25)6-12-24(13-7-19)17-18(26-2)21-9-8-20-17/h8-9,14H,3-7,10-13H2,1-2H3,(H,22,23)
• InChIKey: IIFCCTQASIJEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(3-methoxypyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(3-methoxypyrazin-2-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6465123
• LogD (pH = 7.4): 0.9104511
• Log P: 1.6747041
• 摩尔折射率: 102.9702 cm^3
• 极化性: 38.8564 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.44
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5