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

• ChemBase编号: 635303
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCc1occc1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCc1ccco1
• InChI: InChI=1S/C15H23NO3/c1-11(2)15(18)10-16(9-12(15)3)14(17)7-6-13-5-4-8-19-13/h4-5,8,11-12,18H,6-7,9-10H2,1-3H3/t12-,15-/m1/s1
• InChIKey: NIKOGEAEGFUQGI-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5058066
• LogD (pH = 7.4): 1.5058067
• Log P: 1.5058068
• 摩尔折射率: 73.0362 cm^3
• 极化性: 28.55744 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.75
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4