8-[(3-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 771755
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(F)ccc1)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O2/c1-19-12-17(10-15(19)16(21)22)5-7-20(8-6-17)11-13-3-2-4-14(18)9-13/h2-4,9,15H,5-8,10-12H2,1H3,(H,21,22)
• InChIKey: BJUGUOXFVYMLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(3-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-fluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6019372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.489627
• LogD (pH = 7.4): -1.7433186
• Log P: -0.7287282
• 摩尔折射率: 83.5826 cm^3
• 极化性: 32.35422 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3