[(3S,4S)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 776904
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: n1c(occ1CN1C[C@H]([C@@H](C1)CO)CO)C(C)C
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C13H22N2O3/c1-9(2)13-14-12(8-18-13)5-15-3-10(6-16)11(4-15)7-17/h8-11,16-17H,3-7H2,1-2H3/t10-,11-/m0/s1
• InChIKey: OMRPOFQNBIQHDV-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.115357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.04394
• LogD (pH = 7.4): -0.5591797
• Log P: -0.34990793
• 摩尔折射率: 68.574 cm^3
• 极化性: 26.70576 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: -1.24
• LOG S: 0.59
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5