5-cyclobutanecarbonyl-1'-(thiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 327481
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1sccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccs1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N4OS/c25-19(15-3-1-4-15)24-9-6-17-18(22-14-21-17)20(24)7-10-23(11-8-20)13-16-5-2-12-26-16/h2,5,12,14-15H,1,3-4,6-11,13H2,(H,21,22)
• InChIKey: BCWVABBZKCOKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(thiophen-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(thiophen-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(2-thienylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0689344
• LogD (pH = 7.4): 0.90550685
• Log P: 1.9523996
• 摩尔折射率: 103.5956 cm^3
• 极化性: 39.87552 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.29
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3