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

• ChemBase编号: 647931
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-4-13(3)16-19(25)22-10-9-21(11-15(22)17(23)20-16)18(24)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: HCWVYPRSBUVQBE-IMJJTQAJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.05058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5675025
• LogD (pH = 7.4): 1.5674177
• Log P: 1.5675037
• 摩尔折射率: 94.3725 cm^3
• 极化性: 36.16309 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.41
• LOG S: -1.9
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2