1-{6-[4-(morpholine-4-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane

• ChemBase编号: 835064
• 分子式: C20H29N7O3
• 平均质量: 415.48936
• 单一同位素质量: 415.23318782
• SMILES: n1c2c(nc(c1N1CCCCCC1)N1CCC(C(=O)N3CCOCC3)CC1)non2
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCCCC1
• InChI: InChI=1S/C20H29N7O3/c28-20(27-11-13-29-14-12-27)15-5-9-26(10-6-15)19-18(25-7-3-1-2-4-8-25)21-16-17(22-19)24-30-23-16/h15H,1-14H2
• InChIKey: OQDFXPLROPRMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(morpholine-4-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• IUPAC传统名: 1-{6-[4-(morpholine-4-carbonyl)piperidin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}azepane
• 别名: 5-(1-azepanyl)-6-[4-(4-morpholinylcarbonyl)-1-piperidinyl][1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7328897
• LogD (pH = 7.4): 1.73289
• Log P: 1.73289
• 摩尔折射率: 116.2658 cm^3
• 极化性: 41.428215 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -2.0
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3