(4aS,8aR)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 825311
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCn3nnnc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)CCCn1cnnn1
• InChI: InChI=1S/C19H26N6O2S/c26-18(4-1-9-24-14-20-21-22-24)23-10-8-17-15(13-23)5-6-19(27)25(17)11-7-16-3-2-12-28-16/h2-3,12,14-15,17H,1,4-11,13H2/t15-,17+/m0/s1
• InChIKey: HDBYKAWYLNVRTF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[4-(1H-tetrazol-1-yl)butanoyl]-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4480588
• LogD (pH = 7.4): 0.44805947
• Log P: 0.44805947
• 摩尔折射率: 119.4195 cm^3
• 极化性: 40.460125 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.34
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7