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

• ChemBase编号: 481056
• 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)CC(C)C)CC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-4-13-16(24-19-18-13)17(23)20-8-7-14-12(10-20)5-6-15(22)21(14)9-11(2)3/h11-12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
• InChIKey: YGPNRNAIQNIMDO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-1-isobutyloctahydro-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): 1.5938889
• LogD (pH = 7.4): 1.5938897
• Log P: 1.5938898
• 摩尔折射率: 94.3369 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.04
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4