5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 647975
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c12c(sc(c1)C(=O)N)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: NC(=O)c1sc2c(c1)CN(CC2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H27N3OS/c19-18(22)17-10-14-12-20(9-6-16(14)23-17)11-13-4-3-8-21-7-2-1-5-15(13)21/h10,13,15H,1-9,11-12H2,(H2,19,22)/t13-,15+/m0/s1
• InChIKey: GEKOZJYUVAKJRI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.868268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8303885
• LogD (pH = 7.4): 0.111944854
• Log P: 2.289589
• 摩尔折射率: 95.7556 cm^3
• 极化性: 36.55254 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.66
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3