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

• ChemBase编号: 338730
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(nc(nc2c1cccc2)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc2c1cccc2)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-26(11-12-28)13-18-14-27(15-19(18)16-29)23-20-9-5-6-10-21(20)24-22(25-23)17-7-3-2-4-8-17/h2-10,18-19,28-29H,11-16H2,1H3/t18-,19-/m1/s1
• InChIKey: MBXSUGZMHQHGHW-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195683
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39280492
• LogD (pH = 7.4): 1.3253747
• Log P: 3.0300457
• 摩尔折射率: 127.1168 cm^3
• 极化性: 46.105846 Å^3
• 极化表面积: 72.72 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: 1.44
• LOG S: -2.28
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7