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

• ChemBase编号: 609089
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(CC2)CCCc1ccccc1)[C@H](O)C
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CCCc1ccccc1)CC2
• InChI: InChI=1S/C18H25N3O3/c1-13(22)16-18(24)21-11-10-20(12-15(21)17(23)19-16)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,13,15-16,22H,5,8-12H2,1H3,(H,19,23)/t13-,15-,16+/m1/s1
• InChIKey: NBAGJNCTJQDOPD-BMFZPTHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.980016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6002215
• LogD (pH = 7.4): 0.067384385
• Log P: 0.46831775
• 摩尔折射率: 90.7241 cm^3
• 极化性: 35.467403 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -0.17
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5