N-[(3S,4R)-4-propyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 705830
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1ccncc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H25N5O3/c1-3-4-15-11-24(12-16(15)21-13(2)25)18(26)6-5-17-22-19(23-27-17)14-7-9-20-10-8-14/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,21,25)/t15-,16-/m1/s1
• InChIKey: CDKAIPPGDQTWFU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-propyl-1-{3-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.35499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9577517
• LogD (pH = 7.4): 0.9583011
• Log P: 0.9583081
• 摩尔折射率: 110.4565 cm^3
• 极化性: 38.638496 Å^3
• 极化表面积: 101.22 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: 1.23
• LOG S: -2.96
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7