N-(5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methylphenyl)-4-methylbenzamide

• ChemBase编号: 523063
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1([C@H]2C[C@H](C1)CC2)CC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@H]1CC2)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H27N3O2/c1-15-3-7-18(8-4-15)23(28)25-21-12-19(9-5-16(21)2)24-22(27)14-26-13-17-6-10-20(26)11-17/h3-5,7-9,12,17,20H,6,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,20-/m1/s1
• InChIKey: LHXUUKLSHQCGDC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methylphenyl)-4-methylbenzamide
• IUPAC传统名: N-(5-{2-[(1R,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetamido}-2-methylphenyl)-4-methylbenzamide
• 别名: N-(5-{[(1R*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]amino}-2-methylphenyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.472329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8676442
• LogD (pH = 7.4): 3.564965
• Log P: 4.0227556
• 摩尔折射率: 114.5181 cm^3
• 极化性: 42.464424 Å^3
• 极化表面积: 61.44 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: 3.12
• LOG S: -4.61
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5