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

• ChemBase编号: 462708
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccc(cc1)O)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)10-20-7-8-21-16(11-20)17(23)19-15(18(21)24)9-13-3-5-14(22)6-4-13/h3-6,12,15-16,22H,7-11H2,1-2H3,(H,19,23)/t15-,16-/m1/s1
• InChIKey: CIMAWPPCLWEKTA-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.5057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0973346
• LogD (pH = 7.4): 0.6427761
• Log P: 1.0879755
• 摩尔折射率: 91.1371 cm^3
• 极化性: 35.525673 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 2.06
• LOG S: -0.24
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3