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

• ChemBase编号: 788240
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C24H29N3O3/c1-17-8-9-20(18(2)12-17)13-26-10-11-27-22(14-26)23(28)25-21(24(27)29)16-30-15-19-6-4-3-5-7-19/h3-9,12,21-22H,10-11,13-16H2,1-2H3,(H,25,28)/t21-,22+/m0/s1
• InChIKey: BZQCAEWNENSSSI-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.015439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9138778
• LogD (pH = 7.4): 2.4586651
• Log P: 2.7129552
• 摩尔折射率: 116.3955 cm^3
• 极化性: 45.03792 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -1.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6