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

• ChemBase编号: 547052
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H29ClN2O2/c21-19-8-4-3-7-16(19)11-20(25)23-13-17(18(14-23)15-24)12-22-9-5-1-2-6-10-22/h3-4,7-8,17-18,24H,1-2,5-6,9-15H2/t17-,18-/m1/s1
• InChIKey: PLMXNEHPVAPVSI-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.16215977
• Log P: 2.204629
• 摩尔折射率: 102.3998 cm^3
• 极化性: 39.87092 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2324288

Provided by Chembridge

• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1