8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 846279
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C12C(=O)NCCN1CCN(C2)Cc1cc(c(N2CCCC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H28N4O2/c1-25-18-12-15(4-5-16(18)22-7-2-3-8-22)13-21-10-11-23-9-6-20-19(24)17(23)14-21/h4-5,12,17H,2-3,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: YFEAOFCLNPBAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-methoxy-4-pyrrolidin-1-ylbenzyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.915307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1101599
• LogD (pH = 7.4): 0.5942126
• Log P: 1.0530803
• 摩尔折射率: 99.6634 cm^3
• 极化性: 38.156372 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4