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

• ChemBase编号: 316380
• 分子式: C25H23N3O4
• 平均质量: 429.46782
• 单一同位素质量: 429.16885623
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: Oc1ccc(cc1)C[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C25H23N3O4/c29-18-10-8-16(9-11-18)14-21-25(32)28-13-12-27(15-22(28)23(30)26-21)24(31)20-7-3-5-17-4-1-2-6-19(17)20/h1-11,21-22,29H,12-15H2,(H,26,30)/t21-,22-/m1/s1
• InChIKey: ZKEWRONAEZAZJS-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.064212
• LogD (pH = 7.4): 2.0607738
• Log P: 2.0642562
• 摩尔折射率: 118.7848 cm^3
• 极化性: 46.553013 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.75
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3