(3S,9aR)-3-[(2S)-butan-2-yl]-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 703264
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](CC)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H26N4O2/c1-3-14(2)19-21(27)25-11-10-24(13-18(25)20(26)23-19)12-15-6-4-8-17-16(15)7-5-9-22-17/h4-9,14,18-19H,3,10-13H2,1-2H3,(H,23,26)/t14-,18+,19-/m0/s1
• InChIKey: BLFDCPAGMPGGER-KYNGSXCRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-[(2S)-butan-2-yl]-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-[(1S)-1-methylpropyl]-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.306083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.01459369
• LogD (pH = 7.4): 1.5817356
• Log P: 1.8551414
• 摩尔折射率: 102.9235 cm^3
• 极化性: 41.527412 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -0.81
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3