5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine

• ChemBase编号: 671954
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1c1cnc(N2CC3N(CC2)CCC3)cc1)C1CC1
• Canonical SMILES: C1CC2N(C1)CCN(C2)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H21N5O/c1-2-14-11-22(9-8-21(14)7-1)15-6-5-13(10-18-15)17-19-16(20-23-17)12-3-4-12/h5-6,10,12,14H,1-4,7-9,11H2
• InChIKey: MALQVTVHPWYMDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine
• 别名: 2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.14
• 极化表面积: 58.29 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29734117
• LogD (pH = 7.4): 1.3896902
• Log P: 2.9303143
• 摩尔折射率: 99.6458 cm^3
• 极化性: 33.635258 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3