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

• ChemBase编号: 661686
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCC)CC2)c(nns1)CC
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1snnc1CC
• InChI: InChI=1S/C17H26N4O2S/c1-3-5-9-21-14-8-10-20(11-12(14)6-7-15(21)22)17(23)16-13(4-2)18-19-24-16/h12,14H,3-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: KRJXGJSGVFVJBD-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]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): 1.673485
• LogD (pH = 7.4): 1.6734856
• Log P: 1.6734856
• 摩尔折射率: 94.4663 cm^3
• 极化性: 35.625015 Å^3
• 极化表面积: 66.4 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: 1.69
• LOG S: -3.2
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5