1'-(4-methyl-1,3-thiazole-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 360573
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)c(ncs1)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1scnc1C)nc[nH]2)C
• InChI: InChI=1S/C19H27N5OS/c1-13(2)10-24-7-4-15-17(21-11-20-15)19(24)5-8-23(9-6-19)18(25)16-14(3)22-12-26-16/h11-13H,4-10H2,1-3H3,(H,20,21)
• InChIKey: RXGSDTUKCPLVPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.348566
• LogD (pH = 7.4): 0.21888736
• Log P: 1.1117603
• 摩尔折射率: 104.0916 cm^3
• 极化性: 39.38598 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3