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

• ChemBase编号: 710641
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-3-11(2)15-18(25)22-9-8-21(10-14(22)16(23)20-15)17(24)12-4-6-13(19)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,20,23)/t11-,14+,15-/m0/s1
• InChIKey: WPYNVZGZWUSTJD-GLQYFDAESA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-fluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(4-fluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(4-fluorobenzoyl)-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: 10.385865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1967791
• LogD (pH = 7.4): 1.196387
• Log P: 1.1967843
• 摩尔折射率: 89.5477 cm^3
• 极化性: 34.1293 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: 2.13
• LOG S: -1.7
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2