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

• ChemBase编号: 549496
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: n1c(noc1CN1[C@H](C(=O)OC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17N3O5/c1-21-16(20)11-3-2-6-19(11)8-14-17-15(18-24-14)10-4-5-12-13(7-10)23-9-22-12/h4-5,7,11H,2-3,6,8-9H2,1H3/t11-/m0/s1
• InChIKey: LWBAEFQDLYCTPI-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8282582
• LogD (pH = 7.4): 2.0896928
• Log P: 2.09429
• 摩尔折射率: 93.8618 cm^3
• 极化性: 32.704872 Å^3
• 极化表面积: 86.92 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: 8
• 质子供体: 0
• Log P: 1.67
• LOG S: -0.92
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 4