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

• ChemBase编号: 376670
• 分子式: C26H25N3O4
• 平均质量: 443.4944
• 单一同位素质量: 443.1845063
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)OC)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O4/c1-33-19-11-9-17(10-12-19)15-22-26(32)29-14-13-28(16-23(29)24(30)27-22)25(31)21-8-4-6-18-5-2-3-7-20(18)21/h2-12,22-23H,13-16H2,1H3,(H,27,30)/t22-,23+/m0/s1
• InChIKey: XSWMYLNDEASRQO-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.032431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.210149
• LogD (pH = 7.4): 2.2100606
• Log P: 2.2101502
• 摩尔折射率: 123.2671 cm^3
• 极化性: 48.466484 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: 2.97
• LOG S: -2.76
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3