1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 630278
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c1occc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H24N4O4/c1-20(2)8-12-9-21(10-13(12)11-22)16(23)6-5-15-18-17(19-25-15)14-4-3-7-24-14/h3-4,7,12-13,22H,5-6,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: ZAZOPEAHCDRVTH-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3805277
• LogD (pH = 7.4): -1.8188835
• Log P: -0.005761497
• 摩尔折射率: 103.2965 cm^3
• 极化性: 35.536736 Å^3
• 极化表面积: 95.84 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: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.92
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7