4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[2-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 644471
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1ccc(C(=O)Nc2c(CO)cccc2)cc1
• Canonical SMILES: OCc1ccccc1NC(=O)c1ccc(cc1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H24N2O2/c24-14-18-3-1-2-4-20(18)22-21(25)17-8-5-15(6-9-17)12-23-13-16-7-10-19(23)11-16/h1-6,8-9,16,19,24H,7,10-14H2,(H,22,25)/t16-,19-/m0/s1
• InChIKey: ZFDYLPNCQZDZFI-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[2-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[2-(hydroxymethyl)phenyl]benzamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-N-[2-(hydroxymethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.766297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27627197
• LogD (pH = 7.4): 1.1674117
• Log P: 3.0407507
• 摩尔折射率: 101.5023 cm^3
• 极化性: 38.354046 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: 1.74
• LOG S: -3.14
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5