(1S,5R)-3-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 691874
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C19H24N4O4/c1-2-8-22-14-6-5-13(19(22)26)9-21(10-14)16(24)11-23-17(25)12-27-15-4-3-7-20-18(15)23/h3-4,7,13-14H,2,5-6,8-12H2,1H3/t13-,14+/m0/s1
• InChIKey: VPUWEHQTLNFPQS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 4-{2-oxo-2-[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.20102
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24940334
• LogD (pH = 7.4): -0.24914525
• Log P: -0.24914196
• 摩尔折射率: 96.6151 cm^3
• 极化性: 37.39806 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.36
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4