methyl (2S)-1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate

• ChemBase编号: 714023
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: N1([C@H](C(=O)OC)CCC1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O4/c1-28-21(27)17-7-4-12-25(17)20(26)11-10-19-24-23-18(29-19)9-8-14-13-22-16-6-3-2-5-15(14)16/h2-3,5-6,13,17,22H,4,7-12H2,1H3/t17-/m0/s1
• InChIKey: BEUCCNADAUFBEI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2853888
• LogD (pH = 7.4): 1.2853888
• Log P: 1.2853888
• 摩尔折射率: 106.9233 cm^3
• 极化性: 41.59213 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -5.2
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7