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

• ChemBase编号: 649579
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1c(noc1CCC(=O)N1C[C@@H]([C@H](C1)O)N1CCCCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-17-14-24(13-16(17)23-11-5-2-6-12-23)19(26)10-9-18-21-20(22-27-18)15-7-3-1-4-8-15/h1,3-4,7-8,16-17,25H,2,5-6,9-14H2/t16-,17-/m0/s1
• InChIKey: VAKIGMGBHVBZJT-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.165797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9092236
• LogD (pH = 7.4): 0.8806814
• Log P: 1.8836068
• 摩尔折射率: 112.8596 cm^3
• 极化性: 39.717556 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.64
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5