N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 657869
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nocc2)C1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1ccon1)CO
• InChI: InChI=1S/C14H23N3O4/c1-9(2)11-5-17(10(7-18)8-19)6-13(11)15-14(20)12-3-4-21-16-12/h3-4,9-11,13,18-19H,5-8H2,1-2H3,(H,15,20)/t11-,13+/m1/s1
• InChIKey: NGCCUBXTZNIEHL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.416671
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8883622
• LogD (pH = 7.4): -1.1173269
• Log P: -0.34472135
• 摩尔折射率: 77.5096 cm^3
• 极化性: 29.694407 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.04
• LOG S: -2.65
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6