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

• ChemBase编号: 384874
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccccc1CC)CC
• InChI: InChI=1S/C19H30N2O3/c1-3-15-7-5-6-8-18(15)19(24)21-12-16(17(13-21)14-23)11-20(4-2)9-10-22/h5-8,16-17,22-23H,3-4,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RHHMZMPNFQOMHC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.366322
• LogD (pH = 7.4): -0.92170924
• Log P: 0.9501801
• 摩尔折射率: 97.4837 cm^3
• 极化性: 37.21797 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.09
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8