3-(ethylsulfanyl)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 590553
• 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)CCSCC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCSCC)nc[nH]2
• InChI: InChI=1S/C18H28N4O3S/c1-3-26-11-5-15(23)21-9-6-18(7-10-21)17-14(19-13-20-17)4-8-22(18)16(24)12-25-2/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: GOKORDHGNPZESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• 别名: 1'-[3-(ethylthio)propanoyl]-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): -0.99991316
• LogD (pH = 7.4): -0.5574673
• Log P: -0.5453737
• 摩尔折射率: 102.6965 cm^3
• 极化性: 39.515957 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.6
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6