8-(2-hydroxyethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 649388
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCO)Cc1ncc(nc1)C
• Canonical SMILES: OCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C17H26N4O2/c1-14-9-19-15(10-18-14)11-21-13-17(5-3-16(21)23)4-2-6-20(12-17)7-8-22/h9-10,22H,2-8,11-13H2,1H3
• InChIKey: QCMOKHOICYRZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxyethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-hydroxyethyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-hydroxyethyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.593217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9802284
• LogD (pH = 7.4): -2.2737572
• Log P: -0.9575114
• 摩尔折射率: 87.6566 cm^3
• 极化性: 34.30346 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4