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

• ChemBase编号: 654185
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O4/c1-15-3-4-19(9-16(15)2)26-14-20(24)22-11-17(18(12-22)13-23)10-21-5-7-25-8-6-21/h3-4,9,17-18,23H,5-8,10-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: ALMRPZLEOPIBTE-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85662
• LogD (pH = 7.4): 0.6029937
• Log P: 0.7965556
• 摩尔折射率: 101.2491 cm^3
• 极化性: 39.230507 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.32
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6