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

• ChemBase编号: 585465
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-3-12(2)15-17(24)22-10-9-21(11-14(22)16(23)20-15)18(25)19-13-7-5-4-6-8-13/h12-15H,3-11H2,1-2H3,(H,19,25)(H,20,23)/t12-,14+,15-/m0/s1
• InChIKey: NMYGLMXTDQSCIT-CFVMTHIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.313513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8893081
• LogD (pH = 7.4): 0.889262
• Log P: 0.889309
• 摩尔折射率: 93.2484 cm^3
• 极化性: 36.506447 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -2.06
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2