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

• ChemBase编号: 752467
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C18H25N5OS/c1-4-23-8-5-14-16(20-11-19-14)18(23)6-9-22(10-7-18)17(24)15-12(2)21-13(3)25-15/h11H,4-10H2,1-3H3,(H,19,20)
• InChIKey: HXNGOEPNVGZGSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5625613
• LogD (pH = 7.4): -0.09822902
• Log P: 0.34732974
• 摩尔折射率: 99.5367 cm^3
• 极化性: 37.470623 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.22
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2