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

• ChemBase编号: 555212
• 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)Cc1ccc(cc1)OC)CN(C(=O)c1cc(ccc1)C)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H25N3O4/c1-15-4-3-5-17(12-15)22(28)25-10-11-26-20(14-25)21(27)24-19(23(26)29)13-16-6-8-18(30-2)9-7-16/h3-9,12,19-20H,10-11,13-14H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: MGJNOIVSMDVRHM-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7340935
• LogD (pH = 7.4): 1.7339909
• Log P: 1.734095
• 摩尔折射率: 111.8581 cm^3
• 极化性: 42.74678 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.29
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3