(3S,9aR)-3-[(2S)-butan-2-yl]-8-(2-methoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 358897
• 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)c1c(OC)cccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccccc1OC)C
• InChI: InChI=1S/C19H25N3O4/c1-4-12(2)16-19(25)22-10-9-21(11-14(22)17(23)20-16)18(24)13-7-5-6-8-15(13)26-3/h5-8,12,14,16H,4,9-11H2,1-3H3,(H,20,23)/t12-,14+,16-/m0/s1
• InChIKey: AILDWBMLNCAMCJ-BJJXKVORSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2-methoxybenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2-methoxybenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2-methoxybenzoyl)-3-[(1S)-1-methylpropyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.47

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.975695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89640975
• LogD (pH = 7.4): 0.8963089
• Log P: 0.8964111
• 摩尔折射率: 95.7945 cm^3
• 极化性: 36.943848 Å^3
• 极化表面积: 78.95 Å^2