(3S,9aR)-3-[(benzyloxy)methyl]-8-(quinolin-8-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 727292
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H26N4O3/c30-24-22-15-28(14-20-9-4-8-19-10-5-11-26-23(19)20)12-13-29(22)25(31)21(27-24)17-32-16-18-6-2-1-3-7-18/h1-11,21-22H,12-17H2,(H,27,30)/t21-,22+/m0/s1
• InChIKey: VOWZKRAPJLMHTA-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.912812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13532454
• LogD (pH = 7.4): 1.6286747
• Log P: 1.8437672
• 摩尔折射率: 120.2344 cm^3
• 极化性: 48.126617 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -1.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6