N-methyl-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 692554
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: C1(C(=O)N2Cc3c(sc(c3)C(=O)NC)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)C1CC(=O)OC21CCCCC2
• InChI: InChI=1S/C19H24N2O4S/c1-20-17(23)15-9-12-11-21(8-5-14(12)26-15)18(24)13-10-16(22)25-19(13)6-3-2-4-7-19/h9,13H,2-8,10-11H2,1H3,(H,20,23)
• InChIKey: GQRPNSSMKUBBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7756507
• LogD (pH = 7.4): 1.7756506
• Log P: 1.7756509
• 摩尔折射率: 97.5951 cm^3
• 极化性: 37.485416 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.82
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2