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

• ChemBase编号: 582508
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(CC2)Cc1ccc(cc1)OC)[C@@H](O)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)[C@@H](O)C
• InChI: InChI=1S/C17H23N3O4/c1-11(21)15-17(23)20-8-7-19(10-14(20)16(22)18-15)9-12-3-5-13(24-2)6-4-12/h3-6,11,14-15,21H,7-10H2,1-2H3,(H,18,22)/t11-,14+,15+/m0/s1
• InChIKey: ACVSIVFQZILKBY-NILFDRSVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6515915
• LogD (pH = 7.4): -0.50263125
• Log P: -0.4225834
• 摩尔折射率: 87.8313 cm^3
• 极化性: 34.402603 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: 1.19
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3