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

• ChemBase编号: 384159
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCN2C(C1)CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23(11-9-17-6-3-2-4-7-17)16-19-14-20(22-27-19)21(26)25-13-12-24-10-5-8-18(24)15-25/h2-4,6-7,14,18H,5,8-13,15-16H2,1H3
• InChIKey: ILBXDEZLMOIEDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.71767
• LogD (pH = 7.4): 0.7714726
• Log P: 2.2088504
• 摩尔折射率: 107.0489 cm^3
• 极化性: 40.520397 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6