3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

• ChemBase编号: 487713
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1([C@@H]2C[C@@H](C1)CC2)Cc1cc(C(=O)Nc2ccc(cc2)CCO)ccc1
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)c1cccc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H26N2O2/c25-11-10-16-4-7-20(8-5-16)23-22(26)19-3-1-2-17(12-19)14-24-15-18-6-9-21(24)13-18/h1-5,7-8,12,18,21,25H,6,9-11,13-15H2,(H,23,26)/t18-,21-/m0/s1
• InChIKey: RWVJGMMHNDCHNA-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• IUPAC传统名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-N-[4-(2-hydroxyethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.198598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35878
• LogD (pH = 7.4): 2.0846405
• Log P: 3.329412
• 摩尔折射率: 106.2573 cm^3
• 极化性: 40.123314 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: 2.62
• LOG S: -4.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6