4-methylphenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 827114
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)Oc1ccc(cc1)C)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-4-13(3)16-18(24)22-10-9-21(11-15(22)17(23)20-16)19(25)26-14-7-5-12(2)6-8-14/h5-8,13,15-16H,4,9-11H2,1-3H3,(H,20,23)/t13-,15+,16-/m0/s1
• InChIKey: BUHITGYVUZQHBQ-IMJJTQAJSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: 4-methylphenyl (7S,9aR)-7-[(2S)-butan-2-yl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: 4-methylphenyl (7S,9aR)-7-[(1S)-1-methylpropyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Log P: 1.9905789
• 摩尔折射率: 95.1032 cm^3
• 极化性: 37.072605 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.998852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9905777
• LogD (pH = 7.4): 1.990482

Provided by Chembridge

• Log P: 2.99
• LOG S: -2.55
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1