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

• ChemBase编号: 861782
• 分子式: C12H22N2O4
• 平均质量: 258.31408
• 单一同位素质量: 258.15795719
• SMILES: N1(C[C@]([C@@H](C1)C)(C(C)C)O)C(=O)COCC(=O)N
• Canonical SMILES: NC(=O)COCC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C12H22N2O4/c1-8(2)12(17)7-14(4-9(12)3)11(16)6-18-5-10(13)15/h8-9,17H,4-7H2,1-3H3,(H2,13,15)/t9-,12-/m1/s1
• InChIKey: YEZHHYDJRYFIJE-BXKDBHETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1805217
• LogD (pH = 7.4): -1.1805218
• Log P: -1.1805217
• 摩尔折射率: 65.5286 cm^3
• 极化性: 25.913527 Å^3
• 极化表面积: 92.86 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: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.93
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5