3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 664748
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1onc(c1)O
• InChI: InChI=1S/C14H22N2O4/c1-9(2)14(19)8-16(7-10(14)3)13(18)5-4-11-6-12(17)15-20-11/h6,9-10,19H,4-5,7-8H2,1-3H3,(H,15,17)/t10-,14-/m1/s1
• InChIKey: FSRYZMRTFJCINK-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]propan-1-one
• 别名: 5-{3-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89572537
• LogD (pH = 7.4): -0.31479654
• Log P: 1.0209988
• 摩尔折射率: 74.2592 cm^3
• 极化性: 28.346022 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.87
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4