2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 476114
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@H]([C@H](C1)CO)CN(CCO)CC
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cnc(cn1)C)CC
• InChI: InChI=1S/C16H26N4O3/c1-3-19(4-5-21)8-13-9-20(10-14(13)11-22)16(23)15-7-17-12(2)6-18-15/h6-7,13-14,21-22H,3-5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: QVBMYXNEXCDCLZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[(3R,4R)-4-(hydroxymethyl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]methyl})amino]ethanol
• 别名: 2-[ethyl({(3R*,4R*)-4-(hydroxymethyl)-1-[(5-methylpyrazin-2-yl)carbonyl]pyrrolidin-3-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195411
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2424374
• LogD (pH = 7.4): -3.7978234
• Log P: -1.9259343
• 摩尔折射率: 87.7472 cm^3
• 极化性: 33.63152 Å^3
• 极化表面积: 89.79 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: 6
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.52
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7