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

• ChemBase编号: 793302
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(on3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)Cc1noc(n1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-21-19(22-26-15)14-23-11-10-18-17(13-23)7-8-20(25)24(18)12-9-16-5-3-2-4-6-16/h2-6,17-18H,7-14H2,1H3/t17-,18+/m0/s1
• InChIKey: XYFLYSZZOBWKPI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-methyl-1,2,4-oxadiazol-3-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): 1.0716107
• LogD (pH = 7.4): 1.9529097
• Log P: 1.9912028
• 摩尔折射率: 100.8982 cm^3
• 极化性: 38.330326 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.75
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5