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

• ChemBase编号: 820446
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1
• InChI: InChI=1S/C23H25N3O4/c1-16-6-5-9-18(12-16)22(28)25-10-11-26-20(13-25)21(27)24-19(23(26)29)15-30-14-17-7-3-2-4-8-17/h2-9,12,19-20H,10-11,13-15H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: OZNUEWLDHRJKHC-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.805572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5561275
• LogD (pH = 7.4): 1.5559783
• Log P: 1.5561295
• 摩尔折射率: 111.6834 cm^3
• 极化性: 42.759872 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5