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

• ChemBase编号: 520983
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1csc(c1CC)C)nc[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-4-15-14(3)26-12-16(15)19(25)23-10-7-20(8-11-23)18-17(21-13-22-18)6-9-24(20)5-2/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: PQRHJEKEMYGOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4-ethyl-5-methylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4-ethyl-5-methylthiophene-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7454928
• LogD (pH = 7.4): 2.2197437
• Log P: 2.6859555
• 摩尔折射率: 107.3163 cm^3
• 极化性: 40.15913 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3