8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 736010
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C15H25N5O2/c1-17-5-7-19-8-6-18(11-13(19)15(17)21)12-14-16-3-4-20(14)9-10-22-2/h3-4,13H,5-12H2,1-2H3
• InChIKey: FAURLKRSZNNQNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.985476
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4364545
• LogD (pH = 7.4): -1.0723703
• Log P: -0.9480167
• 摩尔折射率: 84.3493 cm^3
• 极化性: 32.67347 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 0.03
• LOG S: -2.78
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5