8-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 579241
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C19H25N5O/c1-14-10-16(15(2)24(14)17-4-3-5-20-11-17)12-22-8-9-23-7-6-21-19(25)18(23)13-22/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: VRNIOACZUOFWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.347011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4952438
• LogD (pH = 7.4): 0.38632333
• Log P: 0.8398791
• 摩尔折射率: 109.1255 cm^3
• 极化性: 38.47716 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3