(3S,9aR)-3-(4-aminobutyl)-8-[(3-fluorophenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 524731
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4O2/c19-14-5-3-4-13(10-14)11-22-8-9-23-16(12-22)17(24)21-15(18(23)25)6-1-2-7-20/h3-5,10,15-16H,1-2,6-9,11-12,20H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: CHFANTWIGCSYCB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.914177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.564101
• LogD (pH = 7.4): -2.2491143
• Log P: -0.10248315
• 摩尔折射率: 92.9342 cm^3
• 极化性: 36.121384 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: 0.64
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6