5-cyclopropanecarbonyl-1'-(thiophen-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 653400
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cscc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cscc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N4OS/c24-18(15-1-2-15)23-7-3-16-17(21-13-20-16)19(23)5-8-22(9-6-19)11-14-4-10-25-12-14/h4,10,12-13,15H,1-3,5-9,11H2,(H,20,21)
• InChIKey: YJIGYLDWROMGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(thiophen-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(thiophen-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-thienylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4575047
• LogD (pH = 7.4): 0.5257348
• Log P: 1.3753915
• 摩尔折射率: 99.2105 cm^3
• 极化性: 38.034264 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: 1.05
• LOG S: -2.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3