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

• ChemBase编号: 677183
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccc(cc1)O)CN(CC1CC1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@@H]1CN(CC2)CC1CC1
• InChI: InChI=1S/C18H23N3O3/c22-14-5-3-12(4-6-14)9-15-18(24)21-8-7-20(10-13-1-2-13)11-16(21)17(23)19-15/h3-6,13,15-16,22H,1-2,7-11H2,(H,19,23)/t15-,16+/m0/s1
• InChIKey: ACQCGFPOPJZQNX-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.50069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.414057
• LogD (pH = 7.4): 0.28994685
• Log P: 0.63273215
• 摩尔折射率: 89.3349 cm^3
• 极化性: 34.80336 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: 1.46
• LOG S: -0.23
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4