2-(3-hydroxypropyl)-9-(3,3,3-trifluoro-2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 346601
• 分子式: C15H25F3N2O3
• 平均质量: 338.3658096
• 单一同位素质量: 338.18172733
• SMILES: C(C(CN1CCC2(CN(C(=O)CC2)CCCO)CC1)O)(F)(F)F
• Canonical SMILES: OCCCN1CC2(CCN(CC2)CC(C(F)(F)F)O)CCC1=O
• InChI: InChI=1S/C15H25F3N2O3/c16-15(17,18)12(22)10-19-7-4-14(5-8-19)3-2-13(23)20(11-14)6-1-9-21/h12,21-22H,1-11H2
• InChIKey: LZQUPKVQXTZDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.061961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7009802
• LogD (pH = 7.4): -0.93825555
• Log P: -0.23066817
• 摩尔折射率: 79.7205 cm^3
• 极化性: 30.285164 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6