(3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 745130
• 分子式: C11H14ClNO2S
• 平均质量: 259.75236
• 单一同位素质量: 259.04337737
• SMILES: c1(C(=O)N2C[C@@]([C@@H](C2)C)(O)C)c(ccs1)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1sccc1Cl
• InChI: InChI=1S/C11H14ClNO2S/c1-7-5-13(6-11(7,2)15)10(14)9-8(12)3-4-16-9/h3-4,7,15H,5-6H2,1-2H3/t7-,11+/m1/s1
• InChIKey: BMAGBPWQLLBHSZ-HQJQHLMTSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3-chlorothiophene-2-carbonyl)-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(3-chloro-2-thienyl)carbonyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368767
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8061644
• LogD (pH = 7.4): 1.8061644
• Log P: 1.8061644
• 摩尔折射率: 64.538 cm^3
• 极化性: 24.763199 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.65
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1