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

• ChemBase编号: 504693
• 分子式: C21H28N2O3S
• 平均质量: 388.52362
• 单一同位素质量: 388.18206377
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCO)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1c1ccccc1)C)C
• InChI: InChI=1S/C21H28N2O3S/c1-15-20(16-6-4-3-5-7-16)19(14-27-15)21(26)23-11-17(18(12-23)13-25)10-22(2)8-9-24/h3-7,14,17-18,24-25H,8-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: URPDHBMIYSYACS-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]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): -1.4906443
• LogD (pH = 7.4): 0.10403083
• Log P: 1.7089102
• 摩尔折射率: 110.3912 cm^3
• 极化性: 43.138233 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.92
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7