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

• ChemBase编号: 425158
• 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(Cc1c(cc(cc1)C)C)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N3O3/c1-11-4-5-14(12(2)8-11)9-20-6-7-21-15(10-20)17(23)19-16(13(3)22)18(21)24/h4-5,8,13,15-16,22H,6-7,9-10H2,1-3H3,(H,19,23)/t13-,15+,16+/m0/s1
• InChIKey: JMHIUYWXXLVKMZ-NUEKZKHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.961423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0371453
• LogD (pH = 7.4): 0.5076115
• Log P: 0.76193064
• 摩尔折射率: 91.4505 cm^3
• 极化性: 35.387905 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -0.1
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3