N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 703808
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC(CNC(=O)CO)CC1)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)16-6-4-14(5-7-16)11-20-9-8-15(12-20)10-19-17(22)13-21/h4-7,15,21H,8-13H2,1-3H3,(H,19,22)
• InChIKey: SBKDELNYBOEJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: N-({1-[(4-tert-butylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• 别名: N-{[1-(4-tert-butylbenzyl)pyrrolidin-3-yl]methyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.634333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4864194
• LogD (pH = 7.4): 0.09195435
• Log P: 1.730064
• 摩尔折射率: 89.9126 cm^3
• 极化性: 34.971817 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.27
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6