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

• ChemBase编号: 862660
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-14-5-4-6-15(9-14)20-21-18(27-22-20)7-8-19(26)24-11-16(10-23(2)3)17(12-24)13-25/h4-6,9,16-17,25H,7-8,10-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: RXIAGXYIIXGMMC-IAGOWNOFSA-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-(3-methylphenyl)-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-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{3-[3-(3-methylphenyl)-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): -1.9363168
• LogD (pH = 7.4): -0.37467274
• Log P: 1.4384494
• 摩尔折射率: 115.9468 cm^3
• 极化性: 40.365425 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7