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

• ChemBase编号: 482422
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)[C@H](OCc1ccccc1)C)CN(C(=O)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1N[C@@H]([C@H](OCc2ccccc2)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N3O4/c1-16-8-10-19(11-9-16)23(29)26-12-13-27-20(14-26)22(28)25-21(24(27)30)17(2)31-15-18-6-4-3-5-7-18/h3-11,17,20-21H,12-15H2,1-2H3,(H,25,28)/t17-,20-,21+/m1/s1
• InChIKey: ROVBHEXSYCTVEB-UIFIKXQLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.709588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.972702
• LogD (pH = 7.4): 1.972516
• Log P: 1.9727045
• 摩尔折射率: 116.1022 cm^3
• 极化性: 44.597095 Å^3
• 极化表面积: 78.95 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.86
• 极化表面积: 78.95 Å^2