2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 849404
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C20H30N2O3/c1-15-3-4-16(2)17(9-15)10-20(24)22-12-18(19(13-22)14-23)11-21-5-7-25-8-6-21/h3-4,9,18-19,23H,5-8,10-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DLQVFHATRKQLPT-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(2,5-dimethylphenyl)acetyl]-4-(morpholin-4-ylmethyl)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): -0.5391843
• LogD (pH = 7.4): 0.9204298
• Log P: 1.1139919
• 摩尔折射率: 100.0089 cm^3
• 极化性: 38.54228 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.51
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5