(3R,4R)-1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 612563
• 分子式: C15H23NO3S
• 平均质量: 297.41302
• 单一同位素质量: 297.1398646
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C(C)C)O)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C)C
• InChI: InChI=1S/C15H23NO3S/c1-9(2)15(18)8-16(7-10(15)3)14(17)13-12(19-5)6-11(4)20-13/h6,9-10,18H,7-8H2,1-5H3/t10-,15-/m1/s1
• InChIKey: MVHAWFPNOPYHKU-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-isopropyl-1-(3-methoxy-5-methylthiophene-2-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-isopropyl-1-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5778043
• LogD (pH = 7.4): 2.5778043
• Log P: 2.5778046
• 摩尔折射率: 80.2483 cm^3
• 极化性: 30.763596 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: 2.27
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3