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

• ChemBase编号: 831211
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c1-12-18(24)22-10-9-21(11-16(22)17(23)20-12)19(25)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,12,16H,9-11H2,1H3,(H,20,23)/t12-,16-/m1/s1
• InChIKey: HPGYNQSRBCEFJN-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9aR)-3-methyl-8-(naphthalene-1-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3R,9aR)-3-methyl-8-(naphthalene-1-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3R,9aR)-3-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: 11.194831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7114944
• LogD (pH = 7.4): 0.71143353
• Log P: 0.7114952
• 摩尔折射率: 92.1849 cm^3
• 极化性: 36.35613 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.43
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1