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

• ChemBase编号: 537517
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CCC2(C1)CN(CCCO)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: OCCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H28N4O2/c1-15-10-20-16(11-19-15)12-22-14-18(6-4-17(22)24)5-2-7-21(13-18)8-3-9-23/h10-11,23H,2-9,12-14H2,1H3
• InChIKey: CVSXMVUYQOZRFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1049876
• LogD (pH = 7.4): -2.5177047
• Log P: -0.89755166
• 摩尔折射率: 92.522 cm^3
• 极化性: 36.14171 Å^3
• 极化表面积: 69.56 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: -0.61
• LOG S: -2.41
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5