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

• ChemBase编号: 534577
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)Cc1ccccc1)CCN(C(=O)c1c3c(ccc1)cccc3)C2
• Canonical SMILES: O=C1N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C26H25N3O3/c1-27-22(16-18-8-3-2-4-9-18)26(32)29-15-14-28(17-23(29)25(27)31)24(30)21-13-7-11-19-10-5-6-12-20(19)21/h2-13,22-23H,14-17H2,1H3/t22-,23+/m0/s1
• InChIKey: XPKLCOWIBOBBSE-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.349705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5914977
• LogD (pH = 7.4): 2.5914977
• Log P: 2.5914977
• 摩尔折射率: 121.7006 cm^3
• 极化性: 47.797325 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3