(3R,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 606569
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)c2oc(C#CC(O)(C)C)cc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1ccc(o1)C#CC(O)(C)C)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)18(22)11-19(10-13(18)3)16(20)15-7-6-14(23-15)8-9-17(4,5)21/h6-7,12-13,21-22H,10-11H2,1-5H3/t13-,18-/m1/s1
• InChIKey: NFSUUJHJFHINRR-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carbonyl]-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furoyl]-3-isopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.428767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5606272
• LogD (pH = 7.4): 1.5606269
• Log P: 1.5606272
• 摩尔折射率: 85.6121 cm^3
• 极化性: 33.410324 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.23
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4