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

• ChemBase编号: 499569
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cscc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H22N4O2S/c24-17(14-4-10-26-11-14)22-8-5-19(6-9-22)16-15(20-12-21-16)3-7-23(19)18(25)13-1-2-13/h4,10-13H,1-3,5-9H2,(H,20,21)
• InChIKey: BSWLFFTXBNVXFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27743363
• LogD (pH = 7.4): 0.7198929
• Log P: 0.7319872
• 摩尔折射率: 99.5396 cm^3
• 极化性: 37.55964 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2