5-ethyl-1'-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 436742
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)scc2c1CCCC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1scc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C21H28N4OS/c1-2-25-10-7-17-19(23-14-22-17)21(25)8-11-24(12-9-21)20(26)18-16-6-4-3-5-15(16)13-27-18/h13-14H,2-12H2,1H3,(H,22,23)
• InChIKey: ZLVBBLQUKMRMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-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): 0.74252355
• LogD (pH = 7.4): 2.2115633
• Log P: 2.666798
• 摩尔折射率: 109.8841 cm^3
• 极化性: 41.275574 Å^3
• 极化表面积: 52.23 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: 3.14
• LOG S: -4.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2