7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 352024
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H19N3O4/c1-15(22)4-5-18(8-12(15)19)14(21)9-2-3-10-11(6-9)17-13(20)7-16-10/h2-3,6,12,16,19,22H,4-5,7-8H2,1H3,(H,17,20)/t12-,15-/m0/s1
• InChIKey: SMVKQASYAQJOHY-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(3S,4S)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.769351
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.4086028
• LogD (pH = 7.4): -1.4086045
• Log P: -1.4086027
• 摩尔折射率: 82.8871 cm^3
• 极化性: 30.09692 Å^3
• 极化表面积: 101.9 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: 4
• Log P: -1.3
• LOG S: -1.63
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 1