1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 384873
• 分子式: C10H20N2O3
• 平均质量: 216.2774
• 单一同位素质量: 216.14739251
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C10H20N2O3/c1-11(2)8-4-9(6-13)12(5-8)10(14)7-15-3/h8-9,13H,4-7H2,1-3H3/t8-,9+/m1/s1
• InChIKey: RLJKGNIEMOLCQX-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxyethanone
• 别名: [(2S,4R)-4-(dimethylamino)-1-(methoxyacetyl)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.09147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2956276
• LogD (pH = 7.4): -2.5443232
• Log P: -1.4205463
• 摩尔折射率: 57.2609 cm^3
• 极化性: 22.50289 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.71
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4