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

• ChemBase编号: 602764
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)F)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H23FN2O3/c1-12-3-4-13(9-14(12)19)16(22)21-7-5-18(6-8-21)10-15(17(23)24)20(2)11-18/h3-4,9,15H,5-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: RTHGPUHSLLIPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2504032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7215462
• LogD (pH = 7.4): -0.7223758
• Log P: -0.72155577
• 摩尔折射率: 88.9529 cm^3
• 极化性: 33.63922 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -4.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2