ethyl 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

• ChemBase编号: 530712
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C11H22N2O3/c1-4-16-11(15)7-13-6-9(12(2)3)5-10(13)8-14/h9-10,14H,4-8H2,1-3H3/t9-,10+/m1/s1
• InChIKey: PBUWBDMDCIGGPB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
• IUPAC传统名: ethyl 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate
• 别名: ethyl [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.108845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7613015
• LogD (pH = 7.4): -2.236801
• Log P: -0.49263376
• 摩尔折射率: 62.1386 cm^3
• 极化性: 24.714972 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6