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

• ChemBase编号: 614499
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN2C(C1)CCC2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-22(13-16-6-3-2-4-7-16)15-18-12-19(21-26-18)20(25)24-11-10-23-9-5-8-17(23)14-24/h2-4,6-7,12,17H,5,8-11,13-15H2,1H3
• InChIKey: JRWPPJHDABMOPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(methyl)[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: benzyl[(3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazol-5-yl)methyl]methylamine
• 别名: N-benzyl-1-[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)isoxazol-5-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3227627
• LogD (pH = 7.4): 0.8377143
• Log P: 1.9201891
• 摩尔折射率: 102.2939 cm^3
• 极化性: 38.753784 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5