8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 667854
• 分子式: C20H29FN2O2
• 平均质量: 348.4548632
• 单一同位素质量: 348.2213064
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1c(cc(cc1)C)F)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1F)C
• InChI: InChI=1S/C20H29FN2O2/c1-3-8-23-14-20(12-18(23)19(24)25)6-9-22(10-7-20)13-16-5-4-15(2)11-17(16)21/h4-5,11,18H,3,6-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: VCCKZDJODIXRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2-fluoro-4-methylphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-fluoro-4-methylbenzyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6199234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0085485
• LogD (pH = 7.4): -0.24585529
• Log P: 0.7452341
• 摩尔折射率: 97.8964 cm^3
• 极化性: 37.791485 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: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5