4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 420165
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H21N3O4/c1-23-16-11-4-5-12(16)8-19(7-11)14(21)9-20-15(22)10-24-13-3-2-6-18-17(13)20/h2-3,6,11-12,16H,4-5,7-10H2,1H3/t11-,12+,16+
• InChIKey: NOPMYYQEJTWGCD-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.216908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43029583
• LogD (pH = 7.4): -0.43003803
• Log P: -0.43003476
• 摩尔折射率: 85.3039 cm^3
• 极化性: 33.191673 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -2.92
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3