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

• ChemBase编号: 416431
• 分子式: C14H26N2O2
• 平均质量: 254.36844
• 单一同位素质量: 254.19942808
• SMILES: [C@]1([C@@H](CN(C1)CCN1C(=O)CCC1)C)(C(C)C)O
• Canonical SMILES: O=C1CCCN1CCN1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C14H26N2O2/c1-11(2)14(18)10-15(9-12(14)3)7-8-16-6-4-5-13(16)17/h11-12,18H,4-10H2,1-3H3/t12-,14-/m1/s1
• InChIKey: BDSBNFBVDNNHJW-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.724758
• LogD (pH = 7.4): -1.2412877
• Log P: 0.5682066
• 摩尔折射率: 72.0828 cm^3
• 极化性: 28.413034 Å^3
• 极化表面积: 43.78 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: 0.92
• LOG S: -1.84
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4