1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 344462
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C=C(C)C)CC
• InChI: InChI=1S/C15H28N2O3/c1-4-16(5-6-18)8-13-9-17(10-14(13)11-19)15(20)7-12(2)3/h7,13-14,18-19H,4-6,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: LQJDAVDXDYAQQF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(2-hydroxyethyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: 2-(ethyl{[(3R*,4R*)-4-(hydroxymethyl)-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.195412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7921982
• LogD (pH = 7.4): -2.3475845
• Log P: -0.4756951
• 摩尔折射率: 81.7742 cm^3
• 极化性: 31.3654 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: -0.22
• LOG S: -2.4
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7