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

• ChemBase编号: 473031
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)Cc2ccc(cc2)OCC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-2-26-19-5-3-16(4-6-19)11-20(24)22-13-17(18(14-22)15-23)12-21-7-9-25-10-8-21/h3-6,17-18,23H,2,7-15H2,1H3/t17-,18-/m1/s1
• InChIKey: XMTDUJGUQVKMDQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(4-ethoxyphenyl)acetyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3668903
• LogD (pH = 7.4): 0.09272375
• Log P: 0.28628573
• 摩尔折射率: 101.1383 cm^3
• 极化性: 39.3798 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.23
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7