7-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 788016
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C16H21N3O3/c1-10-9-19(6-5-16(10,2)22)15(21)11-3-4-12-13(7-11)18-14(20)8-17-12/h3-4,7,10,17,22H,5-6,8-9H2,1-2H3,(H,18,20)/t10-,16+/m1/s1
• InChIKey: YMEJBLGWRRFMRY-HWPZZCPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.860961
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.23898469
• LogD (pH = 7.4): -0.23898585
• Log P: -0.23898442
• 摩尔折射率: 86.2064 cm^3
• 极化性: 31.266685 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.64
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 1