N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 556478
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(N[C@H]1[C@H]2C[C@@H](C1)CC2)c1c(c(NCc2ncccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C21H25N3O/c1-14-18(21(25)24-20-12-15-8-9-16(20)11-15)6-4-7-19(14)23-13-17-5-2-3-10-22-17/h2-7,10,15-16,20,23H,8-9,11-13H2,1H3,(H,24,25)/t15-,16+,20+/m0/s1
• InChIKey: OJUVKJUONWVGEL-RZQQEMMASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.533143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1491773
• LogD (pH = 7.4): 3.164799
• Log P: 3.165002
• 摩尔折射率: 100.8328 cm^3
• 极化性: 38.03607 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.57
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5