8-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 397269
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cc(c(c(c1)CC=C)O)OC)C
• Canonical SMILES: C=CCc1cc(CN2CCN3C(C2)C(=O)N(CC3)C)cc(c1O)OC
• InChI: InChI=1S/C19H27N3O3/c1-4-5-15-10-14(11-17(25-3)18(15)23)12-21-7-9-22-8-6-20(2)19(24)16(22)13-21/h4,10-11,16,23H,1,5-9,12-13H2,2-3H3
• InChIKey: GELCQHIPCDZMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-allyl-4-hydroxy-5-methoxybenzyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.742798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45323822
• LogD (pH = 7.4): 1.1909637
• Log P: 1.5579205
• 摩尔折射率: 98.8587 cm^3
• 极化性: 38.106167 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.94
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5