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

• ChemBase编号: 537355
• 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)CC(C)C)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)11-18-21(27)25-10-9-24(13-19(25)20(26)23-18)12-15-5-3-7-17-16(15)6-4-8-22-17/h3-8,14,18-19H,9-13H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: KGSOOINULGHVNL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06336043
• LogD (pH = 7.4): 1.5037872
• Log P: 1.7771876
• 摩尔折射率: 103.0005 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: -1.18
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3