N-[(3S,4R)-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 697129
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(oc(n1)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-12(2)15-9-22(10-16(15)19-13(3)23)11-17-20-21-18(24-17)14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3,(H,19,23)/t15-,16+/m0/s1
• InChIKey: HIOKDPXZLUTMIA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79695874
• LogD (pH = 7.4): 0.83211285
• Log P: 1.174995
• 摩尔折射率: 103.4811 cm^3
• 极化性: 36.135517 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5