(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 591754
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(c1ccoc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c22-18-4-3-14-12-20(19(23)15-7-10-24-13-15)8-6-17(14)21(18)9-5-16-2-1-11-25-16/h1-2,7,10-11,13-14,17H,3-6,8-9,12H2/t14-,17+/m0/s1
• InChIKey: LGDSVMVKMZFYCB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-furoyl)-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8627645
• LogD (pH = 7.4): 1.8627647
• Log P: 1.8627647
• 摩尔折射率: 96.1735 cm^3
• 极化性: 36.487934 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4