1-{2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 661288
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(CC(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(=O)cnc2c1cccc2
• Canonical SMILES: O=C(N1[C@H]2CC[C@@H]1CC(=O)N(C2)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C18H20N4O3/c1-20-10-13-7-6-12(8-16(20)23)22(13)18(25)11-21-15-5-3-2-4-14(15)19-9-17(21)24/h2-5,9,12-13H,6-8,10-11H2,1H3/t12-,13+/m1/s1
• InChIKey: IRHYSXUZHFNXPV-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.046765737
• LogD (pH = 7.4): -0.046756066
• Log P: -0.046755936
• 摩尔折射率: 92.593 cm^3
• 极化性: 34.605793 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 0.16
• LOG S: -3.13
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2