[(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 650029
• 分子式: C13H19ClN2O2S
• 平均质量: 302.82016
• 单一同位素质量: 302.08557654
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C13H19ClN2O2S/c1-15(2)5-9-6-16(7-10(9)8-17)13(18)11-3-4-12(14)19-11/h3-4,9-10,17H,5-8H2,1-2H3/t9-,10-/m1/s1
• InChIKey: WTQLXQPDIHUHKL-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-chlorothiophene-2-carbonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(5-chloro-2-thienyl)carbonyl]-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2850368
• LogD (pH = 7.4): -0.8022977
• Log P: 1.0084062
• 摩尔折射率: 77.6552 cm^3
• 极化性: 29.976141 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4