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

• ChemBase编号: 565155
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H30N2O5/c1-25-18-4-3-15(9-19(18)26-2)10-20(24)22-12-16(17(13-22)14-23)11-21-5-7-27-8-6-21/h3-4,9,16-17,23H,5-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KOLMPQHPKIIHSH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8813695
• LogD (pH = 7.4): -0.42175546
• Log P: -0.22819349
• 摩尔折射率: 102.8529 cm^3
• 极化性: 40.07579 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.05
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7