4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine

• ChemBase编号: 615102
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)CN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H24N4O3/c21-16(20-5-4-19-3-1-2-13(19)11-20)15-10-14(23-17-15)12-18-6-8-22-9-7-18/h10,13H,1-9,11-12H2
• InChIKey: CTHZYIXSVONXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine
• IUPAC传统名: 4-[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]morpholine
• 别名: 2-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8853676
• LogD (pH = 7.4): -0.9506725
• Log P: -0.022784479
• 摩尔折射率: 86.7558 cm^3
• 极化性: 32.859447 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -2.21
• LOG S: -0.96
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3