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

• ChemBase编号: 393555
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N12C(=O)[C@@H](NC(=O)[C@H]1CN(CC2)CCC(C)C)[C@H](OCc1ccccc1)C
• Canonical SMILES: CC(CCN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)9-10-23-11-12-24-18(13-23)20(25)22-19(21(24)26)16(3)27-14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,25)/t16-,18-,19+/m1/s1
• InChIKey: HNXQPPKBYYBIQK-QRQLOZEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.162302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39564928
• LogD (pH = 7.4): 1.3567641
• Log P: 1.9891325
• 摩尔折射率: 104.5415 cm^3
• 极化性: 41.127266 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -1.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6