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

• ChemBase编号: 625398
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)cc(oc1C)C(C)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C18H30N2O4/c1-12(2)17-7-16(13(3)24-17)18(23)20-9-14(15(10-20)11-22)8-19(4)5-6-21/h7,12,14-15,21-22H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: YQAJOROMZMWECF-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-isopropyl-2-methylfuran-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-isopropyl-2-methyl-3-furoyl)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): -3.137309
• LogD (pH = 7.4): -1.5426339
• Log P: 0.062245492
• 摩尔折射率: 94.9013 cm^3
• 极化性: 35.88219 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: 0.6
• LOG S: -2.18
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7