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

• ChemBase编号: 607334
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N)cnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H23N5O2/c1-2-6-21-13-5-7-20(10-11(13)3-4-15(21)22)14-9-18-8-12(19-14)16(17)23/h8-9,11,13H,2-7,10H2,1H3,(H2,17,23)/t11-,13+/m0/s1
• InChIKey: STNXXAUXYJDULQ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1965275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11851266
• LogD (pH = 7.4): -0.118510775
• Log P: -0.11851138
• 摩尔折射率: 86.8277 cm^3
• 极化性: 32.57154 Å^3
• 极化表面积: 92.42 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: 1.38
• LOG S: -2.69
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4