(4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 315738
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3nonc3C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C17H26N4O4/c1-12-14(19-25-18-12)10-17(24)20-8-6-15-13(11-20)4-5-16(23)21(15)7-2-3-9-22/h13,15,22H,2-11H2,1H3/t13-,15+/m0/s1
• InChIKey: NMSPQFCFICFDJF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]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): -1.2300453
• LogD (pH = 7.4): -1.230045
• Log P: -1.230045
• 摩尔折射率: 91.736 cm^3
• 极化性: 34.67969 Å^3
• 极化表面积: 99.77 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.56
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6