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

• ChemBase编号: 331196
• 分子式: C22H34FN3O2
• 平均质量: 391.5226632
• 单一同位素质量: 391.26350556
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CN(Cc1ccccc1F)C
• InChI: InChI=1S/C22H34FN3O2/c1-24(12-18-8-4-5-9-21(18)23)16-22(28)26-14-19(20(15-26)17-27)13-25-10-6-2-3-7-11-25/h4-5,8-9,19-20,27H,2-3,6-7,10-17H2,1H3/t19-,20-/m1/s1
• InChIKey: ALGXVACREDLKHB-WOJBJXKFSA-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-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-{[(2-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[N-(2-fluorobenzyl)-N-methylglycyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7773001
• LogD (pH = 7.4): -0.87523776
• Log P: 1.524918
• 摩尔折射率: 111.1311 cm^3
• 极化性: 42.867725 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.31
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7