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

• ChemBase编号: 832110
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)[C@H](OCc1ccccc1)C
• InChI: InChI=1S/C24H27N3O5/c1-16(32-15-17-6-4-3-5-7-17)21-24(30)27-13-12-26(14-20(27)22(28)25-21)23(29)18-8-10-19(31-2)11-9-18/h3-11,16,20-21H,12-15H2,1-2H3,(H,25,28)/t16-,20-,21+/m1/s1
• InChIKey: NPAMUYVNMXGMOE-HBGVWJBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.552397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3016083
• LogD (pH = 7.4): 1.301341
• Log P: 1.3016119
• 摩尔折射率: 117.5242 cm^3
• 极化性: 45.369446 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.17
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5