(3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 487451
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2nc[nH]c2)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H22N6O2/c28-20-19-12-26(11-14-3-1-5-17-16(14)4-2-6-23-17)7-8-27(19)21(29)18(25-20)9-15-10-22-13-24-15/h1-6,10,13,18-19H,7-9,11-12H2,(H,22,24)(H,25,28)/t18-,19+/m0/s1
• InChIKey: KJULVXQMMBNJHD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(1H-imidazol-4-ylmethyl)-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.963702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.53209
• LogD (pH = 7.4): -0.23301673
• Log P: 0.090757236
• 摩尔折射率: 106.3229 cm^3
• 极化性: 42.404682 Å^3
• 极化表面积: 94.22 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: 0.48
• LOG S: -0.37
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 4