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

• ChemBase编号: 429185
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-15(24)16-2-4-19(5-3-16)27-14-20(25)22-11-17(18(12-22)13-23)10-21-6-8-26-9-7-21/h2-5,17-18,23H,6-14H2,1H3/t17-,18-/m1/s1
• InChIKey: VMSGCBIVNZORCY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.334398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3258152
• LogD (pH = 7.4): -0.8662015
• Log P: -0.67263967
• 摩尔折射率: 101.5695 cm^3
• 极化性: 39.45787 Å^3
• 极化表面积: 79.31 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: -0.75
• LOG S: -2.61
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7