(1R,9S)-11-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 363200
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c25-17-5-1-3-15-14-7-13(9-23(15)17)8-22(10-14)18(26)11-24-19(27)12-28-16-4-2-6-21-20(16)24/h1-6,13-14H,7-12H2/t13-,14+/m0/s1
• InChIKey: NVHBHHAHYMNQGP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9S)-11-(2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1R,9S)-11-[(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 16.214657
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9733783
• LogD (pH = 7.4): -0.9731205
• Log P: -0.9731172
• 摩尔折射率: 102.0327 cm^3
• 极化性: 38.018536 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.93
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 2