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

• ChemBase编号: 378571
• 分子式: C15H23Cl2N3O2
• 平均质量: 348.26802
• 单一同位素质量: 347.11673235
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN(CCO)C)c(Cl)cncc1Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C15H23Cl2N3O2/c1-19(2-3-21)6-11-7-20(8-12(11)10-22)9-13-14(16)4-18-5-15(13)17/h4-5,11-12,21-22H,2-3,6-10H2,1H3/t11-,12-/m1/s1
• InChIKey: GCAZLZRJVPDHGE-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5098546
• LogD (pH = 7.4): -1.736104
• Log P: 0.26920336
• 摩尔折射率: 90.2165 cm^3
• 极化性: 35.22932 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.33
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7