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

• ChemBase编号: 363657
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N12C(=O)[C@H](NC(=O)[C@H]1CN(Cc1c3ncccc3ccc1)CC2)[C@@H](O)C
• Canonical SMILES: O=C1N[C@H]([C@@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C19H22N4O3/c1-12(24)16-19(26)23-9-8-22(11-15(23)18(25)21-16)10-14-5-2-4-13-6-3-7-20-17(13)14/h2-7,12,15-16,24H,8-11H2,1H3,(H,21,25)/t12-,15+,16+/m0/s1
• InChIKey: KQYVBGGMQJHBMK-APHBMKBZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.837347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8156986
• LogD (pH = 7.4): -0.3223897
• Log P: -0.10725747
• 摩尔折射率: 95.2894 cm^3
• 极化性: 38.458736 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: 0.12
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3