(3R,4R)-3,4-dimethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 685321
• 分子式: C12H17NO2S
• 平均质量: 239.33388
• 单一同位素质量: 239.09799979
• SMILES: N1(C(=O)c2c(ccs2)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1sccc1C
• InChI: InChI=1S/C12H17NO2S/c1-8-4-5-16-10(8)11(14)13-6-9(2)12(3,15)7-13/h4-5,9,15H,6-7H2,1-3H3/t9-,12+/m1/s1
• InChIKey: VFRMRCMMDPSKQC-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-(3-methylthiophene-2-carbonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[(3-methyl-2-thienyl)carbonyl]-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): 1.715541
• LogD (pH = 7.4): 1.715541
• Log P: 1.7155411
• 摩尔折射率: 64.7744 cm^3
• 极化性: 24.557453 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: 1.11
• LOG S: -1.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1