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

• ChemBase编号: 490564
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C19H27N3O2/c1-14(2)17-19(24)22-12-11-21(13-16(22)18(23)20-17)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,20,23)/t16-,17-/m1/s1
• InChIKey: TUSGYEUVWNFKPL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08240032
• LogD (pH = 7.4): 1.5853102
• Log P: 1.9861479
• 摩尔折射率: 93.7572 cm^3
• 极化性: 36.67742 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -0.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4