(3S,9aR)-8-(4-fluorobenzoyl)-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 778095
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O3/c24-16-7-5-14(6-8-16)22(30)27-9-10-28-20(13-27)21(29)26-19(23(28)31)11-15-12-25-18-4-2-1-3-17(15)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1
• InChIKey: DBZFPHLFRIIDOG-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.473456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6198046
• LogD (pH = 7.4): 1.6194841
• Log P: 1.6198088
• 摩尔折射率: 111.6566 cm^3
• 极化性: 43.318836 Å^3
• 极化表面积: 85.51 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: 2
• Log P: 2.08
• LOG S: -3.1
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3