(4aS,8aR)-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 856090
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C17H26N4O2S/c1-11(2)8-21-14-6-7-20(9-12(14)4-5-15(21)22)16(23)13-10-24-17(18-3)19-13/h10-12,14H,4-9H2,1-3H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: YSSFJJOWCYFRPD-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.208208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2424694
• LogD (pH = 7.4): 1.2424779
• Log P: 1.242478
• 摩尔折射率: 95.5399 cm^3
• 极化性: 35.831207 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4