(3S,9aR)-8-[(3-fluoro-4-methylphenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 331081
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cc(c(cc1)C)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2nc[nH]c2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-2-3-13(6-15(12)20)9-24-4-5-25-17(10-24)18(26)23-16(19(25)27)7-14-8-21-11-22-14/h2-3,6,8,11,16-17H,4-5,7,9-10H2,1H3,(H,21,22)(H,23,26)/t16-,17+/m0/s1
• InChIKey: GARQHMDGEVZPNW-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1262442
• LogD (pH = 7.4): 0.49873674
• Log P: 0.5892259
• 摩尔折射率: 97.6592 cm^3
• 极化性: 37.274826 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -0.67
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4