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

• ChemBase编号: 485278
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc(sc1)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C18H23N5O2S/c1-12-21-15(10-26-12)18(25)22-6-5-16-13(9-22)2-3-17(24)23(16)7-4-14-8-19-11-20-14/h8,10-11,13,16H,2-7,9H2,1H3,(H,19,20)/t13-,16+/m0/s1
• InChIKey: ZNZGEJYOPVYTGL-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(2-methyl-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-(2-methyl-1,3-thiazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(2-methyl-1,3-thiazol-4-yl)carbonyl]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): -0.900323
• LogD (pH = 7.4): -0.16330636
• Log P: -0.1113009
• 摩尔折射率: 98.3139 cm^3
• 极化性: 37.36234 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: -0.77
• LOG S: -2.57
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4