2-hydroxy-N-({1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 772785
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N1(Cc2c3c(c(ccc3)C)ccc2)CC(CNC(=O)CO)CC1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C19H24N2O2/c1-14-4-2-7-18-16(5-3-6-17(14)18)12-21-9-8-15(11-21)10-20-19(23)13-22/h2-7,15,22H,8-13H2,1H3,(H,20,23)
• InChIKey: NDBKGBPRODSWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(5-methylnaphthalen-1-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: 2-hydroxy-N-({1-[(5-methyl-1-naphthyl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.635844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7032803
• LogD (pH = 7.4): -0.43722925
• Log P: 1.6879059
• 摩尔折射率: 92.7381 cm^3
• 极化性: 36.980396 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 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: -3.33
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5