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

• ChemBase编号: 339747
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cc3c(nccc3)cc1)CC2)[C@H](OCc1ccccc1)C
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H28N4O3/c1-18(33-17-19-6-3-2-4-7-19)24-26(32)30-13-12-29(16-23(30)25(31)28-24)15-20-9-10-22-21(14-20)8-5-11-27-22/h2-11,14,18,23-24H,12-13,15-17H2,1H3,(H,28,31)/t18-,23-,24+/m1/s1
• InChIKey: BMSXGSMQOQVQDJ-QFWMQHCXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.933556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70782167
• LogD (pH = 7.4): 2.1050353
• Log P: 2.2603421
• 摩尔折射率: 124.6532 cm^3
• 极化性: 49.96917 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -2.0
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6