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

• ChemBase编号: 455446
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C20H29FN2O2/c21-19-7-5-6-16(10-19)11-20(25)23-13-17(18(14-23)15-24)12-22-8-3-1-2-4-9-22/h5-7,10,17-18,24H,1-4,8-9,11-15H2/t17-,18-/m1/s1
• InChIKey: ZYKPYHDRGZNUSG-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-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(3-fluorophenyl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6937716
• LogD (pH = 7.4): -0.6235025
• Log P: 1.7432863
• 摩尔折射率: 97.8114 cm^3
• 极化性: 37.662434 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5