2-[(3,5-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 513110
• 分子式: C21H30F2N2O2
• 平均质量: 380.4719064
• 单一同位素质量: 380.22753465
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CCCCCCO)Cc1cc(cc(c1)F)F
• Canonical SMILES: OCCCCCCN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H30F2N2O2/c22-18-11-17(12-19(23)13-18)15-25-16-21(14-20(25)27)5-8-24(9-6-21)7-3-1-2-4-10-26/h11-13,26H,1-10,14-16H2
• InChIKey: IIYXAPFZFBLXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9869733
• LogD (pH = 7.4): 0.23703928
• Log P: 2.416379
• 摩尔折射率: 102.5989 cm^3
• 极化性: 39.19654 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8