N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 622203
• 分子式: C14H15N3O5S
• 平均质量: 337.351
• 单一同位素质量: 337.0732416
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2nc3c([nH]c2=O)cccc3)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C14H15N3O5S/c1-22-11-7-23(20,21)6-10(11)17-14(19)12-13(18)16-9-5-3-2-4-8(9)15-12/h2-5,10-11H,6-7H2,1H3,(H,16,18)(H,17,19)/t10-,11-/m1/s1
• InChIKey: IAJANEFERVFWGJ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.892601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6618034
• LogD (pH = 7.4): -0.6619324
• Log P: -0.6618017
• 摩尔折射率: 83.4541 cm^3
• 极化性: 31.735569 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.19
• 极化表面积: 118.22 Å^2
• 可自由旋转的化学键: 3