N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide

• ChemBase编号: 372301
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C20H28N2O2/c1-14-7-5-6-8-16(14)21-17(23)9-18(24)22-13-20(4)11-15(22)10-19(2,3)12-20/h5-8,15H,9-13H2,1-4H3,(H,21,23)/t15-,20-/m1/s1
• InChIKey: XAZVRFYKBGJQQF-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
• 别名: N-(2-methylphenyl)-3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.129103
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4682243
• LogD (pH = 7.4): 3.4682236
• Log P: 3.4682245
• 摩尔折射率: 96.4969 cm^3
• 极化性: 36.98018 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.39
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3