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

• ChemBase编号: 580028
• 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)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H23N3O4/c29-20-9-5-16(6-10-20)13-21-25(32)28-12-11-27(15-22(28)23(30)26-21)24(31)19-8-7-17-3-1-2-4-18(17)14-19/h1-10,14,21-22,29H,11-13,15H2,(H,26,30)/t21-,22+/m0/s1
• InChIKey: SLHWMUCVHDCEHN-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.487447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0642118
• LogD (pH = 7.4): 2.060754
• Log P: 2.0642562
• 摩尔折射率: 118.7848 cm^3
• 极化性: 46.550217 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: -2.97
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3