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

• ChemBase编号: 355953
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)C(c2ccccc2)(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(c1ccccc1)(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2,18-8-6-5-7-9-18)19(24)22-13-16(17(14-22)15-23)12-21(3)10-11-25-4/h5-9,16-17,23H,10-15H2,1-4H3/t16-,17-/m1/s1
• InChIKey: POOJGIDYEOFADX-IAGOWNOFSA-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]-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-methyl-2-phenylpropan-1-one
• 别名: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8105559
• LogD (pH = 7.4): -0.18903618
• Log P: 1.3576746
• 摩尔折射率: 100.971 cm^3
• 极化性: 39.42453 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8