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

• ChemBase编号: 586963
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3nnc(o3)CC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-19-22-23-20(27-19)15-24-12-11-18-17(14-24)8-9-21(26)25(18)13-10-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3/t17-,18+/m0/s1
• InChIKey: GEIVNPVSBZWOFT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-phenylethyl)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): -0.26775894
• LogD (pH = 7.4): 1.1570722
• Log P: 1.331249
• 摩尔折射率: 105.6509 cm^3
• 极化性: 40.169476 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6