6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 394725
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C18H24N4O4/c1-21(2)7-11-5-12(10-23)9-22(8-11)18(26)13-3-4-14-15(6-13)20-17(25)16(24)19-14/h3-4,6,11-12,23H,5,7-10H2,1-2H3,(H,19,24)(H,20,25)/t11-,12-/m1/s1
• InChIKey: OBGALHWEPAOXAQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3R*,5R*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.144387
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9550967
• LogD (pH = 7.4): -2.6659548
• Log P: -0.95744914
• 摩尔折射率: 100.2788 cm^3
• 极化性: 36.55914 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.88
• LOG S: -2.27
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 4