1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 583262
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CSC(C)C)CC2
• Canonical SMILES: CC(SCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H30N4O2S/c1-14(2)27-12-17(25)23-10-7-20(8-11-23)18-16(21-13-22-18)6-9-24(20)19(26)15-4-3-5-15/h13-15H,3-12H2,1-2H3,(H,21,22)
• InChIKey: SHNVBVFFZKKDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-[(isopropylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 极化性: 41.75514 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26678702
• LogD (pH = 7.4): 0.7092469
• Log P: 0.72134113
• 摩尔折射率: 108.1103 cm^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.67