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

• ChemBase编号: 638558
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H23N3O5/c1-30-19-5-3-2-4-16(19)21(28)24-10-11-25-18(13-24)20(27)23-17(22(25)29)12-14-6-8-15(26)9-7-14/h2-9,17-18,26H,10-13H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: BBUJIJRRKFTMKY-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.480126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9170633
• LogD (pH = 7.4): 0.9135528
• Log P: 0.91710824
• 摩尔折射率: 108.7978 cm^3
• 极化性: 41.620823 Å^3
• 极化表面积: 99.18 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: 1.43
• LOG S: -1.84
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3