N-[2-(furan-2-ylmethoxy)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 701382
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C12C(=O)N(CCN1CCN(C(=O)Nc1c(OCc3occc3)cccc1)C2)C
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C20H24N4O4/c1-22-8-9-23-10-11-24(13-17(23)19(22)25)20(26)21-16-6-2-3-7-18(16)28-14-15-5-4-12-27-15/h2-7,12,17H,8-11,13-14H2,1H3,(H,21,26)
• InChIKey: BDKCNBXUHIJENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethoxy)phenyl]-8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethoxy)phenyl]-8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[2-(2-furylmethoxy)phenyl]-8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.852391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8479721
• LogD (pH = 7.4): 0.9561707
• Log P: 0.957755
• 摩尔折射率: 104.3844 cm^3
• 极化性: 39.526295 Å^3
• 极化表面积: 78.26 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.09
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4