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

• ChemBase编号: 551809
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C21H32N2O3/c1-22(11-12-24)13-17-14-23(15-18(17)16-25)20(26)21(9-5-6-10-21)19-7-3-2-4-8-19/h2-4,7-8,17-18,24-25H,5-6,9-16H2,1H3/t17-,18-/m1/s1
• InChIKey: OVPRMULWWGNEMZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0595996
• LogD (pH = 7.4): -0.4649274
• Log P: 1.1399595
• 摩尔折射率: 103.6196 cm^3
• 极化性: 40.46461 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: 1.41
• LOG S: -3.03
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7