1-[1'-(5-ethylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 598729
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(sc1)CC)CC2
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-3-15-10-14(11-26-15)18(25)22-8-5-19(6-9-22)17-16(20-12-21-17)4-7-23(19)13(2)24/h10-12H,3-9H2,1-2H3,(H,20,21)
• InChIKey: LMRXEZOZGSYGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-ethylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(5-ethylthiophene-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(5-ethyl-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: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5880637
• LogD (pH = 7.4): 1.030526
• Log P: 1.0426204
• 摩尔折射率: 101.7207 cm^3
• 极化性: 38.198944 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2