(4aS,8aR)-1-(4-hydroxybutyl)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 818238
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C17H28N4O2/c1-19-10-7-18-16(19)13-20-9-6-15-14(12-20)4-5-17(23)21(15)8-2-3-11-22/h7,10,14-15,22H,2-6,8-9,11-13H2,1H3/t14-,15+/m0/s1
• InChIKey: MBUOSZQRTRDDJU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2358792
• LogD (pH = 7.4): -0.77010036
• Log P: -0.4944992
• 摩尔折射率: 89.9439 cm^3
• 极化性: 34.747875 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.93
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6