2-(3-hydroxypropyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749260
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(F)(F)F)ccn1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2nccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)14-3-7-22-15(12-14)23-9-5-17(6-10-23)4-2-16(26)24(13-17)8-1-11-25/h3,7,12,25H,1-2,4-6,8-11,13H2
• InChIKey: INHKZAZHXMEOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[4-(trifluoromethyl)pyridin-2-yl]-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): 0.9356702
• LogD (pH = 7.4): 1.5691128
• Log P: 1.5903243
• 摩尔折射率: 92.9367 cm^3
• 极化性: 34.187046 Å^3
• 极化表面积: 56.67 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.66
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5