(3R,4R)-3-cyclobutyl-4-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 825647
• 分子式: C21H25NO3S
• 平均质量: 371.4931
• 单一同位素质量: 371.15551467
• SMILES: N1(C(=O)c2oc(cc2)CSc2ccccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C21H25NO3S/c1-15-12-22(14-21(15,24)16-6-5-7-16)20(23)19-11-10-17(25-19)13-26-18-8-3-2-4-9-18/h2-4,8-11,15-16,24H,5-7,12-14H2,1H3/t15-,21+/m1/s1
• InChIKey: HVCDAIMTZXZWIE-VFNWGFHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-{5-[(phenylthio)methyl]-2-furoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.230829
• LogD (pH = 7.4): 3.2308288
• Log P: 3.230829
• 摩尔折射率: 104.4808 cm^3
• 极化性: 40.247147 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.32
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5