(4aS,8aR)-6-(1-benzothiophene-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 537842
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H24N2O2S/c1-2-9-22-17-7-10-21(13-16(17)4-6-19(22)23)20(24)15-3-5-18-14(12-15)8-11-25-18/h3,5,8,11-12,16-17H,2,4,6-7,9-10,13H2,1H3/t16-,17+/m0/s1
• InChIKey: SWRYOZVOWPSJAZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-benzothiophene-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-benzothiophene-5-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(1-benzothien-5-ylcarbonyl)-1-propyloctahydro-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): 2.5518582
• LogD (pH = 7.4): 2.5518587
• Log P: 2.5518587
• 摩尔折射率: 99.9049 cm^3
• 极化性: 39.330315 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3