[(3R,4R)-1-cyclobutanecarbonyl-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 788864
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCOC)C)C(=O)C1CCC1
• InChI: InChI=1S/C15H28N2O3/c1-16(6-7-20-2)8-13-9-17(10-14(13)11-18)15(19)12-4-3-5-12/h12-14,18H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: AOZVEEHUBRPODO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.519532
• LogD (pH = 7.4): -1.8980118
• Log P: -0.35130095
• 摩尔折射率: 79.1738 cm^3
• 极化性: 30.957794 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7