[(3S,4S)-4-(hydroxymethyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 481637
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CO)CO)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H]([C@@H](C1)CO)CO
• InChI: InChI=1S/C13H20N2O4/c1-2-3-11-4-12(14-19-11)13(18)15-5-9(7-16)10(6-15)8-17/h4,9-10,16-17H,2-3,5-8H2,1H3/t9-,10-/m0/s1
• InChIKey: OOLLOAKKTYEBDV-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,4S)-4-(hydroxymethyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3S,4S)-4-(hydroxymethyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3S*,4S*)-1-[(5-propyl-3-isoxazolyl)carbonyl]-3,4-pyrrolidinediyl}dimethanol

理论计算性质

JChem

• Acid pKa: 15.114501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46621433
• LogD (pH = 7.4): -0.46621433
• Log P: -0.4662143
• 摩尔折射率: 70.4185 cm^3
• 极化性: 26.265875 Å^3
• 极化表面积: 86.8 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: -2.0
• LOG S: -0.76
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5