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

• ChemBase编号: 440920
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)COc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-6-7-20(10-17(16)2)26-15-21(25)23-12-18(19(13-23)14-24)11-22-8-4-3-5-9-22/h6-7,10,18-19,24H,3-5,8-9,11-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MZOFSPMFXDYRHP-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4673907
• LogD (pH = 7.4): -0.053489935
• Log P: 1.8654221
• 摩尔折射率: 104.3166 cm^3
• 极化性: 40.36965 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6