1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethane-1,2-dione

• ChemBase编号: 339098
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)C(=O)c2occc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(C(=O)c1ccco1)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H19NO4/c1-9(2)14(18)8-15(7-10(14)3)13(17)12(16)11-5-4-6-19-11/h4-6,9-10,18H,7-8H2,1-3H3/t10-,14-/m1/s1
• InChIKey: STKVPODDRHAPLS-QMTHXVAHSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 13.951128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0966389
• LogD (pH = 7.4): 1.0966388
• Log P: 1.0966389
• 摩尔折射率: 69.1713 cm^3
• 极化性: 26.817509 Å^3
• 极化表面积: 70.75 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: -0.06
• LOG S: -1.08
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3