(3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(quinolin-6-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 378796
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C1N[C@@H](CSCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2S/c30-24-23-15-28(14-19-8-9-21-20(13-19)7-4-10-26-21)11-12-29(23)25(31)22(27-24)17-32-16-18-5-2-1-3-6-18/h1-10,13,22-23H,11-12,14-17H2,(H,27,30)/t22-,23+/m0/s1
• InChIKey: CHQAKAXFZKDFMQ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(quinolin-6-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-(quinolin-6-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-[(benzylthio)methyl]-8-(6-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.14832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0268116
• LogD (pH = 7.4): 2.4240794
• Log P: 2.5793338
• 摩尔折射率: 126.366 cm^3
• 极化性: 50.509285 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.83
• LOG S: -2.65
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6