phenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate

• ChemBase编号: 729479
• 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)COCc1ccccc1)CN(C(=O)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c26-20-19-13-24(22(28)30-17-9-5-2-6-10-17)11-12-25(19)21(27)18(23-20)15-29-14-16-7-3-1-4-8-16/h1-10,18-19H,11-15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: HRMVNFQMQWJFOW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: phenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxylate
• IUPAC传统名: phenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxylate
• 别名: phenyl (7S,9aR)-7-[(benzyloxy)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.634783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4657805
• LogD (pH = 7.4): 1.4655592
• Log P: 1.4657832
• 摩尔折射率: 107.3729 cm^3
• 极化性: 41.90748 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: 2.68
• LOG S: -2.84
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6