4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 543711
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1[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)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H25N3O3/c1-18(2)7-13-8-19(3,11-18)12-22(13)15(23)9-21-16(24)10-25-14-5-4-6-20-17(14)21/h4-6,13H,7-12H2,1-3H3/t13-,19-/m1/s1
• InChIKey: IWGOPXWXFDYNFE-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.18495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3248057
• LogD (pH = 7.4): 1.3250635
• Log P: 1.3250668
• 摩尔折射率: 92.3728 cm^3
• 极化性: 36.133953 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.32
• LOG S: -3.69
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2