2-methoxy-1-{1'-[2-(propan-2-ylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 824324
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CSC(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSC(C)C)nc[nH]2
• InChI: InChI=1S/C18H28N4O3S/c1-13(2)26-11-16(24)21-8-5-18(6-9-21)17-14(19-12-20-17)4-7-22(18)15(23)10-25-3/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: MMBFQMLCECKYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(propan-2-ylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 1'-[(isopropylthio)acetyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1316847
• LogD (pH = 7.4): -0.68923885
• Log P: -0.6771453
• 摩尔折射率: 102.5635 cm^3
• 极化性: 39.519653 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.71
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5