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

• ChemBase编号: 761391
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)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)c1ccc(o1)C)C
• InChI: InChI=1S/C21H28N2O4/c1-15-3-8-20(27-15)16-4-6-17(7-5-16)21(26)23-12-18(19(13-23)14-25)11-22(2)9-10-24/h3-8,18-19,24-25H,9-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QLZCTTPRYYDKNG-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6571393
• LogD (pH = 7.4): -1.062464
• Log P: 0.54241544
• 摩尔折射率: 105.7697 cm^3
• 极化性: 41.348003 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7