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

• ChemBase编号: 720720
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N(C)C)cnc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N(C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-8-23-15-7-9-22(12-13(15)5-6-17(23)24)16-11-19-10-14(20-16)18(25)21(2)3/h10-11,13,15H,4-9,12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: ZFKUDIMCXWIUMN-DZGCQCFKSA-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]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridin-6-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3288395
• LogD (pH = 7.4): 0.32884073
• Log P: 0.32884076
• 摩尔折射率: 96.6211 cm^3
• 极化性: 36.238598 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 0.62
• LOG S: -2.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4