(7S,9aR)-N-benzyl-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 525991
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)CC1CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c27-20-19-15-25(22(29)23-14-17-9-5-2-6-10-17)11-12-26(19)21(28)18(24-20)13-16-7-3-1-4-8-16/h2,5-6,9-10,16,18-19H,1,3-4,7-8,11-15H2,(H,23,29)(H,24,27)/t18-,19+/m0/s1
• InChIKey: YXAUENURBRVSHL-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-N-benzyl-7-(cyclohexylmethyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-N-benzyl-7-(cyclohexylmethyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-N-benzyl-7-(cyclohexylmethyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.278842
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6065372
• LogD (pH = 7.4): 1.606487
• Log P: 1.6065379
• 摩尔折射率: 108.9246 cm^3
• 极化性: 42.38495 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.08
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4