2-(3-hydroxypropyl)-8-(3-methylpyrazin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 582656
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2nccnc2C)CC2(CN(C(=O)CC2)CCCO)CCC1
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nccnc2C)CCC1=O
• InChI: InChI=1S/C17H26N4O2/c1-14-16(19-8-7-18-14)21-9-2-5-17(13-21)6-4-15(23)20(12-17)10-3-11-22/h7-8,22H,2-6,9-13H2,1H3
• InChIKey: NXEMLLZRVMIRSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2181036
• LogD (pH = 7.4): -0.21792127
• Log P: -0.21791895
• 摩尔折射率: 89.2436 cm^3
• 极化性: 33.927246 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.11
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4