(3R,4R)-3-cyclopropyl-1-(5-methoxyfuran-2-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 367040
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)c2oc(cc2)OC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H19NO4/c1-9-7-15(8-14(9,17)10-3-4-10)13(16)11-5-6-12(18-2)19-11/h5-6,9-10,17H,3-4,7-8H2,1-2H3/t9-,14+/m1/s1
• InChIKey: AHEJATHQRKJAMB-OTYXRUKQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(5-methoxyfuran-2-carbonyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(5-methoxyfuran-2-carbonyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(5-methoxy-2-furoyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70487404
• LogD (pH = 7.4): 0.7048739
• Log P: 0.70487404
• 摩尔折射率: 68.1441 cm^3
• 极化性: 26.517172 Å^3
• 极化表面积: 62.91 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.32
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3