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

• ChemBase编号: 632729
• 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(Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)17-9-15(11-26-17)10-22-7-4-19(5-8-22)18-16(20-12-21-18)3-6-23(19)14(2)25/h9,11-12H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: IVWPVAKZTKYCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(5-acetylthiophen-3-yl)methyl]-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-acetylthiophen-3-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 1-{4-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 12.348799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5071929
• LogD (pH = 7.4): 0.11509079
• Log P: 0.28568223
• 摩尔折射率: 101.9982 cm^3
• 极化性: 38.849567 Å^3
• 极化表面积: 69.3 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: 0.04
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3