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

• ChemBase编号: 627749
• 分子式: C23H22F2N4O2
• 平均质量: 424.4431864
• 单一同位素质量: 424.1710824
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1c[nH]c3c1cccc3)CN(Cc1cc(c(cc1)F)F)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H22F2N4O2/c24-17-6-5-14(9-18(17)25)12-28-7-8-29-21(13-28)22(30)27-20(23(29)31)10-15-11-26-19-4-2-1-3-16(15)19/h1-6,9,11,20-21,26H,7-8,10,12-13H2,(H,27,30)/t20-,21+/m0/s1
• InChIKey: LTOALUZWKQQTRB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-(1H-indol-3-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(3,4-difluorobenzyl)-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: 10.088442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9634538
• LogD (pH = 7.4): 2.3955376
• Log P: 2.405915
• 摩尔折射率: 111.5439 cm^3
• 极化性: 43.50518 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: 3.2
• LOG S: -2.34
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4