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

• ChemBase编号: 426367
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2c(OC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C21H32N2O4/c1-26-19-8-4-5-9-20(19)27-16-21(25)23-13-17(18(14-23)15-24)12-22-10-6-2-3-7-11-22/h4-5,8-9,17-18,24H,2-3,6-7,10-16H2,1H3/t17-,18-/m1/s1
• InChIKey: WCFVOOAULHAKBN-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-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2-methoxyphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.311581
• LogD (pH = 7.4): -1.2413116
• Log P: 1.1254768
• 摩尔折射率: 105.2984 cm^3
• 极化性: 41.207443 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7