3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 343369
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(onc1C(C)C)C1N(CCC(=O)N2Cc3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)20-22-21(27-23-20)18-8-5-11-24(18)13-10-19(26)25-12-9-16-6-3-4-7-17(16)14-25/h3-4,6-7,15,18H,5,8-14H2,1-2H3
• InChIKey: OIKLIPQIZZMDAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3373724
• LogD (pH = 7.4): 2.9604032
• Log P: 3.2913687
• 摩尔折射率: 105.9777 cm^3
• 极化性: 40.16378 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: 2.64
• LOG S: -4.14
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5