2-(3-hydroxypropyl)-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 817097
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(c1nccc(c1)C)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)c2nccc(c2)C)CCC1=O
• InChI: InChI=1S/C18H27N3O2/c1-15-5-8-19-16(12-15)20-9-2-6-18(13-20)7-4-17(23)21(14-18)10-3-11-22/h5,8,12,22H,2-4,6-7,9-11,13-14H2,1H3
• InChIKey: RTYOYGNBQCXNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-8-(4-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-8-(4-methyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08168106
• LogD (pH = 7.4): 1.1677601
• Log P: 1.3818047
• 摩尔折射率: 91.8502 cm^3
• 极化性: 34.804337 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4