(1S,5R)-1,3,3-trimethyl-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 460528
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)Nc2cc(c3nnc(o3)C)ccc2C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C21H28N4O2/c1-13-6-7-15(18-24-23-14(2)27-18)8-17(13)22-19(26)25-12-21(5)10-16(25)9-20(3,4)11-21/h6-8,16H,9-12H2,1-5H3,(H,22,26)/t16-,21-/m1/s1
• InChIKey: ONUINIGPVHGXPP-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.223402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1786675
• LogD (pH = 7.4): 3.178667
• Log P: 3.1786678
• 摩尔折射率: 117.4752 cm^3
• 极化性: 40.373806 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2