2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 546416
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H22N2O3/c1-19-10-13-5-3-7-17(13)9-12-4-2-6-14(8-12)20-11-15(16)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H2,16,18)/t13-/m0/s1
• InChIKey: LIRPDWWEDXDLBM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.412362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.277733
• LogD (pH = 7.4): -0.62461346
• Log P: 0.84660107
• 摩尔折射率: 77.2254 cm^3
• 极化性: 30.275349 Å^3
• 极化表面积: 64.79 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: 0.38
• LOG S: -1.55
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7