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

• ChemBase编号: 665042
• 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)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C17H26N4O2S/c1-3-4-8-21-14-7-9-20(10-12(14)5-6-15(21)22)16(23)13-11-24-17(18-2)19-13/h11-12,14H,3-10H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: SQGPGJDSOWJERL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-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): 1.3220656
• LogD (pH = 7.4): 1.3220737
• Log P: 1.3220738
• 摩尔折射率: 95.6693 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.17
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5