1-[(4aS,8aR)-decahydroisoquinolin-2-yl]-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propan-1-one

• ChemBase编号: 827653
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C23H31N3O3/c1-28-20-9-6-17(7-10-20)8-11-21-24-25-22(29-21)12-13-23(27)26-15-14-18-4-2-3-5-19(18)16-26/h6-7,9-10,18-19H,2-5,8,11-16H2,1H3/t18-,19-/m0/s1
• InChIKey: HVLDIYMRBXUDQB-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7150936
• LogD (pH = 7.4): 2.7150939
• Log P: 2.7150939
• 摩尔折射率: 112.722 cm^3
• 极化性: 42.93137 Å^3
• 极化表面积: 68.46 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: 1.72
• LOG S: -4.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6