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

• ChemBase编号: 425514
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnc(o1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)c1cnccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-3-5-14-9-22(10-15(14)19-12(2)23)11-16-20-21-17(24-16)13-6-4-7-18-8-13/h4,6-8,14-15H,3,5,9-11H2,1-2H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: YXVNLQVWYLZTCD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.3
• LOG S: -3.17
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 101.3766 cm^3
• 极化性: 35.251507 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.198688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6450613
• LogD (pH = 7.4): -0.12051304
• Log P: 0.11487213