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

• ChemBase编号: 763609
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)CC(CC(C)C)CC1
• Canonical SMILES: CC(CC1CCN(C1)Cc1cccc(c1)OCC(=O)N)C
• InChI: InChI=1S/C17H26N2O2/c1-13(2)8-15-6-7-19(11-15)10-14-4-3-5-16(9-14)21-12-17(18)20/h3-5,9,13,15H,6-8,10-12H2,1-2H3,(H2,18,20)
• InChIKey: LKEHFCSPXXTDDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9910663
• LogD (pH = 7.4): 0.34770817
• Log P: 2.3749387
• 摩尔折射率: 84.7339 cm^3
• 极化性: 33.264824 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.56
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 7