(3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 534067
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-3-10(2)15-18(26)23-7-6-22(9-14(23)16(24)21-15)17(25)12-8-11(19)4-5-13(12)20/h4-5,8,10,14-15H,3,6-7,9H2,1-2H3,(H,21,24)/t10-,14+,15-/m0/s1
• InChIKey: LXULWRFQPYUUML-VQISRLSMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,5-difluorobenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(2,5-difluorobenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(2,5-difluorobenzoyl)-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: 9.739781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3394641
• LogD (pH = 7.4): 1.3377311
• Log P: 1.3394862
• 摩尔折射率: 89.7641 cm^3
• 极化性: 33.902863 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: 2.3
• LOG S: -1.99
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2