1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 692264
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(noc1CCC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C)c1ccccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)CCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O4/c1-12(2)24-15-11-21(10-14(15)22)17(23)9-8-16-19-18(20-25-16)13-6-4-3-5-7-13/h3-7,12,14-15,22H,8-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: BWTWVFMTJLFRTH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: (3S*,4S*)-4-isopropoxy-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.770964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7286392
• LogD (pH = 7.4): 1.7286391
• Log P: 1.7286394
• 摩尔折射率: 102.9094 cm^3
• 极化性: 35.948414 Å^3
• 极化表面积: 88.69 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.0
• 极化表面积: 88.69 Å^2