(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 580188
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3nc[nH]c3)CC2)c(nns1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C17H22N6O2S/c1-11-16(26-21-20-11)17(25)22-6-5-14-12(9-22)2-3-15(24)23(14)7-4-13-8-18-10-19-13/h8,10,12,14H,2-7,9H2,1H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: FDJBYCVPFIWRHT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2154808
• LogD (pH = 7.4): -0.47846696
• Log P: -0.42646152
• 摩尔折射率: 97.7104 cm^3
• 极化性: 36.56123 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4