2-(2-chlorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 485325
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: N1(C(=O)COc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN2O4/c21-18-3-1-2-4-19(18)27-14-20(26)23-10-16(17(11-23)13-25)9-22-7-5-15(12-24)6-8-22/h1-4,15-17,24-25H,5-14H2/t16-,17-/m1/s1
• InChIKey: RLVMIIHYYNAOJG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124932
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8733354
• LogD (pH = 7.4): -1.3249358
• Log P: 0.37091827
• 摩尔折射率: 105.4393 cm^3
• 极化性: 41.224594 Å^3
• 极化表面积: 73.24 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: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.66
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7