1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase编号: 666864
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: N1(C(=O)CN(CCOC)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C12H24N2O3/c1-10-7-14(9-12(10,2)16)11(15)8-13(3)5-6-17-4/h10,16H,5-9H2,1-4H3/t10-,12+/m1/s1
• InChIKey: PMIYDGZVSRADIG-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• 别名: (3R*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4319978
• LogD (pH = 7.4): -0.9367296
• Log P: -0.72041315
• 摩尔折射率: 66.6453 cm^3
• 极化性: 26.169937 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.91
• LOG S: -1.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5