(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 350462
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H19NO3S/c1-9-6-14(8-13(9,2)16)12(15)11-5-4-10(18-11)7-17-3/h4-5,9,16H,6-8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: DNUJMWDOLLDWSB-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.368768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2103359
• LogD (pH = 7.4): 1.2103359
• Log P: 1.2103359
• 摩尔折射率: 71.0844 cm^3
• 极化性: 27.196976 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.5
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3