4-methyl-6-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 370469
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C18H21N3O4/c1-19-9-13-5-4-12(8-16(19)22)21(13)18(24)11-3-6-15-14(7-11)20(2)17(23)10-25-15/h3,6-7,12-13H,4-5,8-10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: USTHSLGNSCJAQB-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37411553
• LogD (pH = 7.4): -0.37411535
• Log P: -0.37411535
• 摩尔折射率: 90.1248 cm^3
• 极化性: 34.38136 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.93
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1