(2S)-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 538223
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2[C@H](C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c22-20(27)17-9-5-13-26(17)19-12-11-16(14-23-19)21-24-18(25-28-21)10-4-8-15-6-2-1-3-7-15/h1-3,6-7,11-12,14,17H,4-5,8-10,13H2,(H2,22,27)/t17-/m0/s1
• InChIKey: WBTLGHKUOUNNKV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidine-2-carboxamide
• 别名: 1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.136042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8158479
• LogD (pH = 7.4): 3.8797572
• Log P: 3.880639
• 摩尔折射率: 118.1023 cm^3
• 极化性: 40.61004 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.71
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7