{2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 667147
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(cs1)CO)CC2
• Canonical SMILES: OCc1csc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)9-23-6-3-15-16(20-12-19-15)18(23)4-7-22(8-5-18)17-21-14(10-24)11-25-17/h11-13,24H,3-10H2,1-2H3,(H,19,20)
• InChIKey: SDKMKAGQKSFTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-1,3-thiazol-4-yl}methanol
• 别名: [2-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1,3-thiazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.917077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5578575
• LogD (pH = 7.4): 0.9852131
• Log P: 1.6563742
• 摩尔折射率: 101.0398 cm^3
• 极化性: 38.362045 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.42
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 4