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

• ChemBase编号: 733265
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C19H24FN3O3/c1-4-11(2)16-19(26)23-8-7-22(10-15(23)17(24)21-16)18(25)13-6-5-12(3)14(20)9-13/h5-6,9,11,15-16H,4,7-8,10H2,1-3H3,(H,21,24)/t11-,15+,16-/m0/s1
• InChIKey: XWBZFSQPMQSVDX-XZJROXQQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(3-fluoro-4-methylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(3-fluoro-4-methylbenzoyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-fluoro-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: 10.355713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7102002
• LogD (pH = 7.4): 1.7097799
• Log P: 1.7102057
• 摩尔折射率: 94.5889 cm^3
• 极化性: 35.886024 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: 2.63
• LOG S: -2.24
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2