2-(dimethyl-1,3-thiazol-5-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 532444
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1sc(nc1C)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1sc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H27N5OS/c1-4-24-8-5-15-18(21-12-20-15)19(24)6-9-23(10-7-19)17(25)11-16-13(2)22-14(3)26-16/h12H,4-11H2,1-3H3,(H,20,21)
• InChIKey: MZROOFQKVLLOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6640828
• LogD (pH = 7.4): -0.17306529
• Log P: 0.3274951
• 摩尔折射率: 103.5881 cm^3
• 极化性: 39.499332 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: 1.49
• LOG S: -3.19
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3