6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide

• ChemBase编号: 591771
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N)cnc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6O2/c1-18-5-7-22-13-4-6-21(10-11(13)2-3-15(22)23)14-9-19-8-12(20-14)16(17)24/h8-9,11,13,18H,2-7,10H2,1H3,(H2,17,24)/t11-,13+/m0/s1
• InChIKey: YFJZUTVWCUBJTD-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• 别名: 6-[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.542945
• LogD (pH = 7.4): -3.491497
• Log P: -1.3622451
• 摩尔折射率: 90.2795 cm^3
• 极化性: 34.10104 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.91
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5