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

• ChemBase编号: 634982
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C2(CC2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C1(C)CC1)CC
• InChI: InChI=1S/C15H28N2O3/c1-3-16(6-7-18)8-12-9-17(10-13(12)11-19)14(20)15(2)4-5-15/h12-13,18-19H,3-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: CLESFTLCJVIQFA-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8426797
• LogD (pH = 7.4): -2.3980708
• Log P: -0.52617383
• 摩尔折射率: 79.0712 cm^3
• 极化性: 30.88656 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: -0.27
• LOG S: -2.35
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7