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

• ChemBase编号: 547056
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(nco1)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ocnc1C)C
• InChI: InChI=1S/C14H23N3O4/c1-10-13(21-9-15-10)14(20)17-6-11(12(7-17)8-19)5-16(2)3-4-18/h9,11-12,18-19H,3-8H2,1-2H3/t11-,12-/m1/s1
• InChIKey: WCUFEMUJVPAERW-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.5709095
• LogD (pH = 7.4): -3.9762342
• Log P: -2.3713553
• 摩尔折射率: 78.2713 cm^3
• 极化性: 29.617422 Å^3
• 极化表面积: 90.04 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: 2
• Log P: -2.63
• LOG S: -0.43
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6