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

• ChemBase编号: 529101
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)[C@@H](O)C)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C16H26N4O4/c1-10(21)13-15(23)20-8-7-19(9-12(20)14(22)18-13)16(24)17-11-5-3-2-4-6-11/h10-13,21H,2-9H2,1H3,(H,17,24)(H,18,22)/t10-,12+,13+/m0/s1
• InChIKey: KHRXXEAMBJCKJQ-CYZMBNFOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.830869
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0730919
• LogD (pH = 7.4): -1.0732325
• Log P: -1.0730898
• 摩尔折射率: 85.6143 cm^3
• 极化性: 33.510906 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -1.0
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2