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

• ChemBase编号: 754989
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncsc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(c1ncsc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1nc[nH]c1
• InChI: InChI=1S/C17H21N5O2S/c23-16-2-1-12-8-21(17(24)14-9-25-11-20-14)5-4-15(12)22(16)6-3-13-7-18-10-19-13/h7,9-12,15H,1-6,8H2,(H,18,19)/t12-,15+/m0/s1
• InChIKey: MPVOJBYZFXOXGO-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0233852
• LogD (pH = 7.4): -0.28637105
• Log P: -0.23436563
• 摩尔折射率: 93.8732 cm^3
• 极化性: 35.61088 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.49
• LOG S: -2.71
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4