(4aS,8aR)-1-(4-hydroxybutyl)-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 448590
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1([C@H]2[C@H](CN(Cc3cc(no3)C(C)C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)17-11-16(25-20-17)13-21-9-7-18-15(12-21)5-6-19(24)22(18)8-3-4-10-23/h11,14-15,18,23H,3-10,12-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: UQRUTQINTOTTDK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(3-isopropylisoxazol-5-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): -1.4752386
• LogD (pH = 7.4): 0.2882913
• Log P: 0.9865671
• 摩尔折射率: 97.8778 cm^3
• 极化性: 37.605625 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7