6-methyl-4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 414567
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CN1C(=O)COc2c1cc(C)cc2
• InChI: InChI=1S/C18H21N3O4/c1-11-2-5-15-14(6-11)20(18(24)10-25-15)9-17(23)21-12-3-4-13(21)8-19-16(22)7-12/h2,5-6,12-13H,3-4,7-10H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: MYUCZDGRYVQUHV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-methyl-4-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethyl}-2H-1,4-benzoxazin-3-one
• 别名: 6-methyl-4-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 13.897081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26396966
• LogD (pH = 7.4): -0.26396975
• Log P: -0.26396963
• 摩尔折射率: 89.0977 cm^3
• 极化性: 34.517532 Å^3
• 极化表面积: 78.95 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: 1.23
• LOG S: -2.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2