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

• ChemBase编号: 845369
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1cscc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cscc1
• InChI: InChI=1S/C19H27N3O2S/c23-18-17-12-21(11-15-6-9-25-13-15)7-8-22(17)19(24)16(20-18)10-14-4-2-1-3-5-14/h6,9,13-14,16-17H,1-5,7-8,10-12H2,(H,20,23)/t16-,17+/m0/s1
• InChIKey: HRQIOQQBZFZUAX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342243
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0047677
• LogD (pH = 7.4): 2.183383
• Log P: 2.269955
• 摩尔折射率: 98.1858 cm^3
• 极化性: 38.372967 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4