1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 367871
• 分子式: C14H22N4O4
• 平均质量: 310.34888
• 单一同位素质量: 310.1641052
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H](N2CCC(CC2)O)[C@H](C1)O
• Canonical SMILES: OC1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cc1nonc1C
• InChI: InChI=1S/C14H22N4O4/c1-9-11(16-22-15-9)6-14(21)18-7-12(13(20)8-18)17-4-2-10(19)3-5-17/h10,12-13,19-20H,2-8H2,1H3/t12-,13-/m0/s1
• InChIKey: ATXOVUTYYLXQDF-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 1-{(3S*,4S*)-4-hydroxy-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-pyrrolidinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.125581
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1909246
• LogD (pH = 7.4): -2.4974406
• Log P: -2.0479193
• 摩尔折射率: 78.9784 cm^3
• 极化性: 30.110674 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -2.48
• LOG S: -0.66
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 3