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

• ChemBase编号: 538673
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cccc2c1cccc2)CC
• InChI: InChI=1S/C21H30N2O2/c1-2-22(10-11-24)13-19-14-23(15-20(19)16-25)12-18-8-5-7-17-6-3-4-9-21(17)18/h3-9,19-20,24-25H,2,10-16H2,1H3/t19-,20-/m1/s1
• InChIKey: DUOHFUGWFPGREW-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.201059
• LogD (pH = 7.4): -1.7083114
• Log P: 1.6250712
• 摩尔折射率: 103.9626 cm^3
• 极化性: 41.71066 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.195933

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.47
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8