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

• ChemBase编号: 330140
• 分子式: C14H23ClN2O2S
• 平均质量: 318.86262
• 单一同位素质量: 318.11687667
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1sc(cc1)Cl
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(s1)Cl)C
• InChI: InChI=1S/C14H23ClN2O2S/c1-16(4-5-18)6-11-7-17(8-12(11)10-19)9-13-2-3-14(15)20-13/h2-3,11-12,18-19H,4-10H2,1H3/t11-,12-/m1/s1
• InChIKey: CBSUAENQOZYKSR-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-1-[(5-chlorothiophen-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-1-[(5-chloro-2-thienyl)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: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.578482
• LogD (pH = 7.4): -1.1474606
• Log P: 0.9617085
• 摩尔折射率: 83.6184 cm^3
• 极化性: 32.91087 Å^3
• 极化表面积: 46.94 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: 0.81
• LOG S: -1.21
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7