3-(4-methyl-1,3-thiazol-5-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 444593
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1scnc1C)nc[nH]2
• InChI: InChI=1S/C20H27N5O2S/c1-3-17(26)25-9-6-15-19(22-12-21-15)20(25)7-10-24(11-8-20)18(27)5-4-16-14(2)23-13-28-16/h12-13H,3-11H2,1-2H3,(H,21,22)
• InChIKey: ZSDDAQDPTVVIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2352671
• LogD (pH = 7.4): 0.2075227
• Log P: 0.21962127
• 摩尔折射率: 108.0519 cm^3
• 极化性: 41.214127 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.88
• LOG S: -2.87
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4