(1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 517657
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)Nc2cc(C(=O)N)c(cc2)OC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-18(2)8-13-9-19(3,10-18)11-22(13)17(24)21-12-5-6-15(25-4)14(7-12)16(20)23/h5-7,13H,8-11H2,1-4H3,(H2,20,23)(H,21,24)/t13-,19-/m1/s1
• InChIKey: WRAXGYNPHQKMKW-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-carbamoyl-4-methoxyphenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-N-[3-(aminocarbonyl)-4-methoxyphenyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2289405
• LogD (pH = 7.4): 2.228941
• Log P: 2.2289407
• 摩尔折射率: 97.5077 cm^3
• 极化性: 36.825283 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3