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

• ChemBase编号: 581338
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1(c(c(cc1C)CN1CC2N(CC1)CCN(C2)C)C)NC(=O)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1cc(n(c1C)NC(=O)C)C
• InChI: InChI=1S/C17H29N5O/c1-13-9-16(14(2)22(13)18-15(3)23)10-20-6-8-21-7-5-19(4)11-17(21)12-20/h9,17H,5-8,10-12H2,1-4H3,(H,18,23)
• InChIKey: ZSPIIEBXSOIWKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4514327
• LogD (pH = 7.4): -1.7926028
• Log P: -0.11091711
• 摩尔折射率: 95.7059 cm^3
• 极化性: 36.137638 Å^3
• 极化表面积: 43.75 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: 2.31
• LOG S: -3.5
• 极化表面积: 43.75 Å^2
• 可自由旋转的化学键: 3