1-{4-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 573326
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2ccc(N3C(=O)CCC3)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H26N2O3/c1-14-12-21(13-20(14,25)16-4-2-5-16)19(24)15-7-9-17(10-8-15)22-11-3-6-18(22)23/h7-10,14,16,25H,2-6,11-13H2,1H3/t14-,20+/m1/s1
• InChIKey: LZTOUBZXKCQFAT-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(4-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.933839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4863555
• LogD (pH = 7.4): 1.4863555
• Log P: 1.4863557
• 摩尔折射率: 95.5119 cm^3
• 极化性: 36.73746 Å^3
• 极化表面积: 60.85 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: 0.75
• LOG S: -2.34
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3