(4aS,8aR)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 686614
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(oc3)c3ccccc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-11-24-19-10-12-23(13-17(19)8-9-20(24)25)14-18-15-26-21(22-18)16-6-4-3-5-7-16/h3-7,15,17,19H,2,8-14H2,1H3/t17-,19+/m0/s1
• InChIKey: XFXBLYAELLANHY-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.148353
• LogD (pH = 7.4): 1.8644125
• Log P: 2.3673718
• 摩尔折射率: 111.5245 cm^3
• 极化性: 39.959366 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 3.05
• LOG S: -4.38
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5