1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one

• ChemBase编号: 584162
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C=C(C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)C=C(C)C)C
• InChI: InChI=1S/C15H28N2O3/c1-12(2)7-15(19)17-9-13(14(10-17)11-18)8-16(3)5-6-20-4/h7,13-14,18H,5-6,8-11H2,1-4H3/t13-,14-/m1/s1
• InChIKey: CEXUCIZGDRPJAH-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-3-methylbut-2-en-1-one
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(3-methyl-2-butenoyl)-3-pyrrolidinyl]methanol

理论计算性质

Provided by Chembridge

• Log P: -1.19
• LOG S: -1.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 81.7768 cm^3
• 极化性: 31.437185 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3576038
• LogD (pH = 7.4): -1.7360799
• Log P: -0.18937656