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

• ChemBase编号: 747829
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CCCN1CCCC1=O
• InChI: InChI=1S/C16H28N2O3/c1-12(2)16(21)11-18(10-13(16)3)15(20)7-5-9-17-8-4-6-14(17)19/h12-13,21H,4-11H2,1-3H3/t13-,16-/m1/s1
• InChIKey: JNYUELFJDRBAOB-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]-4-oxobutyl}pyrrolidin-2-one
• 别名: 1-{4-[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]-4-oxobutyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.951929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19362852
• LogD (pH = 7.4): 0.19362871
• Log P: 0.19362883
• 摩尔折射率: 81.2183 cm^3
• 极化性: 31.797655 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5