(4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 517988
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2nc(cnc2C)C)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-19-14(2)18(20-13)21-9-7-16-15(12-21)5-6-17(24)22(16)8-3-4-10-23/h11,15-16,23H,3-10,12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: LSYVYTRMNWHQPV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3,6-dimethylpyrazin-2-yl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.084962025
• LogD (pH = 7.4): -0.08437905
• Log P: -0.08437161
• 摩尔折射率: 93.834 cm^3
• 极化性: 35.68907 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.57
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5