(4aS,8aR)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 319440
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: N1([C@H]2[C@H](CN(Cc3c(nns3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1snnc1C
• InChI: InChI=1S/C18H24N4OS2/c1-13-17(25-20-19-13)12-21-8-7-16-14(11-21)4-5-18(23)22(16)9-6-15-3-2-10-24-15/h2-3,10,14,16H,4-9,11-12H2,1H3/t14-,16+/m0/s1
• InChIKey: LFFIQUYEJPOFRV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.006890905
• LogD (pH = 7.4): 1.7108852
• Log P: 2.2184708
• 摩尔折射率: 102.0046 cm^3
• 极化性: 38.82777 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5