2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 863257
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)F)F)F)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2ccc(c(c2F)F)F)CCC1=O
• InChI: InChI=1S/C19H25F3N2O2/c20-15-3-2-14(17(21)18(15)22)12-23-9-6-19(7-10-23)5-4-16(26)24(13-19)8-1-11-25/h2-3,25H,1,4-13H2
• InChIKey: RTDUIPOGPZGNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-[(2,3,4-trifluorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-(2,3,4-trifluorobenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.01672226
• LogD (pH = 7.4): 1.4292544
• Log P: 1.5971495
• 摩尔折射率: 93.5697 cm^3
• 极化性: 35.283344 Å^3
• 极化表面积: 43.78 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: 1.55
• LOG S: -3.22
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5