2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 555935
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H30N2O3/c1-2-25-19-7-5-16(6-8-19)11-20(24)22-13-17(18(14-22)15-23)12-21-9-3-4-10-21/h5-8,17-18,23H,2-4,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: JWZGWHNPTGFCDJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-ethoxyphenyl)acetyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]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): -2.4582539
• LogD (pH = 7.4): -1.1268644
• Log P: 0.9105837
• 摩尔折射率: 99.6048 cm^3
• 极化性: 38.67961 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: 1.54
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7