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

• ChemBase编号: 771728
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(c(CN2CC3N(CC2)CCN(C3)C)ccc1)c1cnccc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C18H25N5/c1-20-8-10-22-11-9-21(15-18(22)13-20)14-17-5-3-7-23(17)16-4-2-6-19-12-16/h2-7,12,18H,8-11,13-15H2,1H3
• InChIKey: YBWAEQCBGZHYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5575054
• LogD (pH = 7.4): -0.2797655
• Log P: 1.3324962
• 摩尔折射率: 103.8441 cm^3
• 极化性: 37.14622 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 2.38
• LOG S: -2.5
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 3