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

• ChemBase编号: 693802
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-12-11-22(8-7-19(12,25)14-3-2-4-14)18(24)13-5-6-15-16(9-13)21-17(23)10-20-15/h5-6,9,12,14,20,25H,2-4,7-8,10-11H2,1H3,(H,21,23)/t12-,19+/m1/s1
• InChIKey: DBKPIHFXDPEYSE-BLVKFPJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.850576
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6293533
• LogD (pH = 7.4): 0.6293521
• Log P: 0.6293536
• 摩尔折射率: 98.0008 cm^3
• 极化性: 36.051575 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 2