N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide

• ChemBase编号: 769567
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: N1(C(=O)C(NC(=O)C)(C)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: CC(=O)NC(C(=O)N1C[C@H]([C@@](C1)(C)O)C)(C)C
• InChI: InChI=1S/C12H22N2O3/c1-8-6-14(7-12(8,5)17)10(16)11(3,4)13-9(2)15/h8,17H,6-7H2,1-5H3,(H,13,15)/t8-,12+/m1/s1
• InChIKey: YZFFYAHQPZKAJD-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}acetamide
• 别名: N-{2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-1,1-dimethyl-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.8563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.66868925
• LogD (pH = 7.4): -0.66869056
• Log P: -0.66868925
• 摩尔折射率: 64.1835 cm^3
• 极化性: 25.179947 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2