4-(methoxymethyl)-5-methyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase编号: 632856
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C15H24N4O3/c1-11-13(10-21-3)14(16-22-11)15(20)19-7-6-18-5-4-17(2)8-12(18)9-19/h12H,4-10H2,1-3H3
• InChIKey: BDFAUUOHYOJDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-5-methyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 4-(methoxymethyl)-5-methyl-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• 别名: 2-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3543732
• LogD (pH = 7.4): -0.64208186
• Log P: -0.14902174
• 摩尔折射率: 84.487 cm^3
• 极化性: 31.666899 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.67
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 3