N-(4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy}phenyl)propanamide

• ChemBase编号: 600746
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C21H30N2O3/c1-5-18(24)22-15-6-8-17(9-7-15)26-12-19(25)23-14-21(4)11-16(23)10-20(2,3)13-21/h6-9,16H,5,10-14H2,1-4H3,(H,22,24)/t16-,21-/m1/s1
• InChIKey: NMNZXQVRDHALMC-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy}phenyl)propanamide
• IUPAC传统名: N-(4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethoxy}phenyl)propanamide
• 别名: N-(4-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.760222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0834224
• LogD (pH = 7.4): 3.0834224
• Log P: 3.0834224
• 摩尔折射率: 102.2863 cm^3
• 极化性: 39.574516 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.74
• LOG S: -5.01
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5