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

• ChemBase编号: 444741
• 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(Cc3nc(oc3)C(C)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)19-20-16(13-25-19)12-21-9-7-17-15(11-21)5-6-18(23)22(17)8-4-10-24-3/h13-15,17H,4-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: CLYHVVXELWGVRO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.92281306
• LogD (pH = 7.4): 0.6036821
• Log P: 0.8428422
• 摩尔折射率: 96.7013 cm^3
• 极化性: 37.6759 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7