5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 599619
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(sc(cc1)CNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(=O)O
• Canonical SMILES: O=C(NCc1ccc(s1)C(=O)O)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H26N2O3S/c21-17(19-12-14-7-8-16(24-14)18(22)23)9-6-13-4-3-11-20-10-2-1-5-15(13)20/h7-8,13,15H,1-6,9-12H2,(H,19,21)(H,22,23)/t13-,15+/m0/s1
• InChIKey: ULKJHKIPOXPMDJ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]propanamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-[({3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanoyl}amino)methyl]-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.33597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0045819776
• LogD (pH = 7.4): -0.0043158466
• Log P: -0.0029604034
• 摩尔折射率: 94.543 cm^3
• 极化性: 36.575047 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.51
• LOG S: -3.9
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6