N-(2-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)furan-2-carboxamide

• ChemBase编号: 755547
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: N1(C(=O)c2c(c(NC(=O)c3occc3)ccc2)C)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C20H22N4O4/c1-13-14(4-2-5-15(13)22-19(26)17-6-3-11-28-17)20(27)24-10-9-23-8-7-21-18(25)16(23)12-24/h2-6,11,16H,7-10,12H2,1H3,(H,21,25)(H,22,26)
• InChIKey: XOTAMBLCVKIQRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-3-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-methyl-3-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)furan-2-carboxamide
• 别名: N-{2-methyl-3-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]phenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 10.993349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6577917
• LogD (pH = 7.4): 0.7181257
• Log P: 0.71905875
• 摩尔折射率: 104.5253 cm^3
• 极化性: 38.632927 Å^3
• 极化表面积: 94.89 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.58
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 3