N-[(3S,4R)-1-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 513343
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1c(oc(n1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)c1cc(F)ccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c1-3-5-14-9-23(10-16(14)20-12(2)24)11-17-21-22-18(25-17)13-6-4-7-15(19)8-13/h4,6-8,14,16H,3,5,9-11H2,1-2H3,(H,20,24)/t14-,16-/m1/s1
• InChIKey: VMUYDDHUFBKBEF-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3108964
• LogD (pH = 7.4): 1.2269708
• Log P: 1.4752465
• 摩尔折射率: 103.7499 cm^3
• 极化性: 35.819523 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.11
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6