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

• ChemBase编号: 781056
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(CC2)Cc1ccncc1
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H28N4O2/c25-19-18-14-23(13-16-6-8-21-9-7-16)10-11-24(18)20(26)17(22-19)12-15-4-2-1-3-5-15/h6-9,15,17-18H,1-5,10-14H2,(H,22,25)/t17-,18+/m0/s1
• InChIKey: HNGSVHZPPZWSBT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.217529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19427328
• LogD (pH = 7.4): 1.215675
• Log P: 1.2718407
• 摩尔折射率: 98.9231 cm^3
• 极化性: 38.810734 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -0.58
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4