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

• ChemBase编号: 722384
• 分子式: C17H20FN3O4
• 平均质量: 349.3568032
• 单一同位素质量: 349.14378436
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](O)C)CN(C(=O)c1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C17H20FN3O4/c1-9-3-4-11(7-12(9)18)16(24)20-5-6-21-13(8-20)15(23)19-14(10(2)22)17(21)25/h3-4,7,10,13-14,22H,5-6,8H2,1-2H3,(H,19,23)/t10-,13-,14+/m1/s1
• InChIKey: SPEHPYWLLDOAKG-HONMWMINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25220987
• LogD (pH = 7.4): -0.25351223
• Log P: -0.25219315
• 摩尔折射率: 86.9548 cm^3
• 极化性: 32.91171 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.27
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2