3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 852279
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C18H23N3O3/c1-17(2)11-21(10-9-18(17,3)24)16(23)14-15(22)20(4)13-8-6-5-7-12(13)19-14/h5-8,24H,9-11H2,1-4H3/t18-/m0/s1
• InChIKey: KXJJHADNYOWYEE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(4S)-4-hydroxy-3,3,4-trimethylpiperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.503878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2633363
• LogD (pH = 7.4): 1.2633364
• Log P: 1.2633364
• 摩尔折射率: 92.6028 cm^3
• 极化性: 34.716515 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 0.77
• LOG S: -2.26
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1