1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 319553
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c2nnc(o2)CCC(=O)N2C[C@H]3[C@H](CC2)CCCC3)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CC[C@H]2[C@H](C1)CCCC2)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C20H27N3O3/c1-13-11-17(14(2)25-13)20-22-21-18(26-20)7-8-19(24)23-10-9-15-5-3-4-6-16(15)12-23/h11,15-16H,3-10,12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: SGAWPXPWXJXYPC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-octahydro-1H-isoquinolin-2-yl]-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: (4aS*,8aR*)-2-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}decahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0349302
• LogD (pH = 7.4): 2.0349305
• Log P: 2.0349305
• 摩尔折射率: 110.4096 cm^3
• 极化性: 37.988487 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -4.74
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4