1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 607404
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(CCSC)O)CC2
• Canonical SMILES: CSCCC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)O
• InChI: InChI=1S/C19H28N4O3S/c1-27-11-5-15(24)18(26)22-9-6-19(7-10-22)16-14(20-12-21-16)4-8-23(19)17(25)13-2-3-13/h12-13,15,24H,2-11H2,1H3,(H,20,21)
• InChIKey: CJXFMGXNZFJVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 12.285359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9542382
• LogD (pH = 7.4): -0.51177967
• Log P: -0.49968463
• 摩尔折射率: 105.0481 cm^3
• 极化性: 40.560368 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.41
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5