6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 827953
• 分子式: C18H29N7O3
• 平均质量: 391.46796
• 单一同位素质量: 391.23318782
• SMILES: c12nc(c(nc1non2)NCCOC)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: COCCNc1nc2nonc2nc1N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H29N7O3/c1-12-10-25(11-13(2)27-12)14-4-7-24(8-5-14)18-17(19-6-9-26-3)20-15-16(21-18)23-28-22-15/h12-14H,4-11H2,1-3H3,(H,19,20,22)/t12-,13+
• InChIKey: WZGGYRVAIBEEEA-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N-(2-methoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: 6-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-N-(2-methoxyethyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 16.904575
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): -1.4932154
• LogD (pH = 7.4): 0.26104125
• Log P: 0.90215003
• 摩尔折射率: 110.6227 cm^3
• 极化性: 39.464275 Å^3
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.25
• 极化表面积: 101.67 Å^2
• 可自由旋转的化学键: 5