(4aR,8aS)-1-(2-cyclohexylethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 837099
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3nsnc3)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)c1nsnc1
• InChI: InChI=1S/C19H28N4O2S/c24-18-7-6-15-13-22(19(25)16-12-20-26-21-16)10-9-17(15)23(18)11-8-14-4-2-1-3-5-14/h12,14-15,17H,1-11,13H2/t15-,17+/m1/s1
• InChIKey: FXXUXHDFQISEJL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-(1,2,5-thiadiazol-3-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0457032
• LogD (pH = 7.4): 2.0457036
• Log P: 2.0457036
• 摩尔折射率: 102.1194 cm^3
• 极化性: 38.660877 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.7
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4