2-[(3,4-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 488542
• 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(c(cc1)F)F
• Canonical SMILES: OCCCCCCN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H30F2N2O2/c22-18-6-5-17(13-19(18)23)15-25-16-21(14-20(25)27)7-10-24(11-8-21)9-3-1-2-4-12-26/h5-6,13,26H,1-4,7-12,14-16H2
• InChIKey: AFBXWKWZDUGGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(6-hydroxyhexyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-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: 39.19444 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: 2.61
• LOG S: -4.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8