1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase编号: 468718
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)CC2=CCNCC2)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C15H26N4O/c1-17-6-7-18-8-9-19(12-14(18)11-17)15(20)10-13-2-4-16-5-3-13/h2,14,16H,3-12H2,1H3
• InChIKey: KCKIMGAMJXHQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC传统名: 1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• 别名: 2-methyl-8-(1,2,3,6-tetrahydropyridin-4-ylacetyl)octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.3230834
• LogD (pH = 7.4): -3.5544908
• Log P: -0.7864226
• 摩尔折射率: 81.7324 cm^3
• 极化性: 31.717634 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.44
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2