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

• ChemBase编号: 458371
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C20H26N2O3/c1-14-12-21(13-20(14,25)16-6-3-7-16)19(24)15-5-2-8-17(11-15)22-10-4-9-18(22)23/h2,5,8,11,14,16,25H,3-4,6-7,9-10,12-13H2,1H3/t14-,20+/m1/s1
• InChIKey: KPFDUNFZHQIRHX-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[(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: 36.737633 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: 0.54
• LOG S: -2.16
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3