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

• ChemBase编号: 854864
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23FN4O2/c24-17-5-3-4-15(10-17)13-27-8-9-28-21(14-27)22(29)26-20(23(28)30)11-16-12-25-19-7-2-1-6-18(16)19/h1-7,10,12,20-21,25H,8-9,11,13-14H2,(H,26,29)/t20-,21+/m0/s1
• InChIKey: AVNBNRLUNQJYGG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(3-fluorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(3-fluorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3-fluorobenzyl)-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: 10.720258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3462964
• LogD (pH = 7.4): 2.2249556
• Log P: 2.2632132
• 摩尔折射率: 111.3275 cm^3
• 极化性: 43.828026 Å^3
• 极化表面积: 68.44 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -2.02
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4