2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 744359
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)c1cnco1)C
• InChI: InChI=1S/C19H25N3O4/c1-21(6-7-23)9-16-10-22(11-17(16)12-24)19(25)15-4-2-14(3-5-15)18-8-20-13-26-18/h2-5,8,13,16-17,23-24H,6-7,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: WFSSIQYBLODIJK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.05506
• LogD (pH = 7.4): -2.4603796
• Log P: -0.85550004
• 摩尔折射率: 98.816 cm^3
• 极化性: 38.70897 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.89
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 7