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

• ChemBase编号: 617563
• 分子式: C14H21NO3S
• 平均质量: 283.38644
• 单一同位素质量: 283.12421454
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C14H21NO3S/c1-13(2)8-15(9-14(13,3)17)12(16)11-6-5-10(18-11)7-19-4/h5-6,17H,7-9H2,1-4H3/t14-/m0/s1
• InChIKey: RXHSDQRUONMNHM-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{5-[(methylthio)methyl]-2-furoyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.157324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.476959
• LogD (pH = 7.4): 1.476959
• Log P: 1.4769591
• 摩尔折射率: 77.1041 cm^3
• 极化性: 29.581085 Å^3
• 极化表面积: 53.68 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: 1.19
• LOG S: -2.28
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 3