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

• ChemBase编号: 691688
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(CC2)CC1CCCCC1
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)CC1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c25-17-8-6-15(7-9-17)12-18-21(27)24-11-10-23(14-19(24)20(26)22-18)13-16-4-2-1-3-5-16/h6-9,16,18-19,25H,1-5,10-14H2,(H,22,26)/t18-,19+/m0/s1
• InChIKey: UVVVBHCRNNYFTG-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.518509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5419639
• LogD (pH = 7.4): 1.22879
• Log P: 1.923086
• 摩尔折射率: 103.1379 cm^3
• 极化性: 40.317398 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 3.13
• LOG S: -1.22
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4