(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 601886
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cscc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H26N2O3S/c21-9-2-1-7-20-16-5-8-19(12-15(16)3-4-17(20)22)18(23)11-14-6-10-24-13-14/h6,10,13,15-16,21H,1-5,7-9,11-12H2/t15-,16+/m0/s1
• InChIKey: LTZUKNJDDIQGCC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(thiophen-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(thiophen-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-(3-thienylacetyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44433078
• LogD (pH = 7.4): 0.44433126
• Log P: 0.4443313
• 摩尔折射率: 94.2517 cm^3
• 极化性: 36.37516 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6