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

• ChemBase编号: 697458
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: N1(C(=O)COc2ccc(F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c21-18-5-7-19(8-6-18)26-15-20(25)23-12-16(17(13-23)14-24)11-22-9-3-1-2-4-10-22/h5-8,16-17,24H,1-4,9-15H2/t16-,17-/m1/s1
• InChIKey: WLRZOERBOWYRDJ-IAGOWNOFSA-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-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(4-fluorophenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.38847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0112076
• LogD (pH = 7.4): -0.94093835
• Log P: 1.42585
• 摩尔折射率: 99.0516 cm^3
• 极化性: 38.361153 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: 1.99
• LOG S: -3.56
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6