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

• ChemBase编号: 728245
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)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)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(11-12-25)13-20-14-24(15-21(20)16-26)22(27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,20-21,25-26H,11-16H2,1H3/t20-,21-/m1/s1
• InChIKey: FWDAZKCFCQAYOQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(4-phenylbenzoyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-(biphenyl-4-ylcarbonyl)-4-(hydroxymethyl)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): -1.9169472
• LogD (pH = 7.4): -0.32227194
• Log P: 1.2826074
• 摩尔折射率: 108.2291 cm^3
• 极化性: 42.73102 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: 0.65
• LOG S: -2.44
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7