2-(3-hydroxypropyl)-9-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 449554
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c2n(cc1CN1CCC3(CN(C(=O)CC3)CCCO)CC1)cccc2
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2nc3n(c2)cccc3)CCC1=O
• InChI: InChI=1S/C20H28N4O2/c25-13-3-10-24-16-20(6-5-19(24)26)7-11-22(12-8-20)14-17-15-23-9-2-1-4-18(23)21-17/h1-2,4,9,15,25H,3,5-8,10-14,16H2
• InChIKey: NEUFWULAIZAFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-{imidazo[1,2-a]pyridin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,9-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): -2.271663
• LogD (pH = 7.4): -0.5498872
• Log P: 0.036819153
• 摩尔折射率: 102.2767 cm^3
• 极化性: 39.121273 Å^3
• 极化表面积: 61.08 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.37
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5