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

• ChemBase编号: 594509
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C17H23N3O2/c1-13-17(22)20-11-10-19(12-15(20)16(21)18-13)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15H,5,8-12H2,1H3,(H,18,21)/t13-,15-/m1/s1
• InChIKey: QCMGOWKICAZULT-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.424013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9698955
• LogD (pH = 7.4): 0.6978104
• Log P: 1.0986527
• 摩尔折射率: 84.7616 cm^3
• 极化性: 32.995747 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.21
• LOG S: -0.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4