5-ethyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 574537
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccs3)nc[nH]2
• InChI: InChI=1S/C19H23N5OS/c1-2-24-7-3-14-17(21-12-20-14)19(24)5-8-23(9-6-19)18(25)15-11-16-13(22-15)4-10-26-16/h4,10-12,22H,2-3,5-9H2,1H3,(H,20,21)
• InChIKey: GRBPNKTWXSQERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.816906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7985736
• LogD (pH = 7.4): 0.6936354
• Log P: 1.2069738
• 摩尔折射率: 103.3659 cm^3
• 极化性: 39.9855 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2