(7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 582623
• 分子式: C22H24N4O3S
• 平均质量: 424.51596
• 单一同位素质量: 424.15691165
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CSCc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C22H24N4O3S/c27-20-19-13-25(22(29)23-17-9-5-2-6-10-17)11-12-26(19)21(28)18(24-20)15-30-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,29)(H,24,27)/t18-,19+/m0/s1
• InChIKey: FNWVQLTWQWIRPC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7R,9aR)-7-[(benzylsulfanyl)methyl]-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7R,9aR)-7-[(benzylthio)methyl]-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.00591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8317982
• LogD (pH = 7.4): 1.831704
• Log P: 1.8317994
• 摩尔折射率: 117.2351 cm^3
• 极化性: 44.70525 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.66
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5