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

• ChemBase编号: 848530
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H25FN2O4/c1-13(23)21-7-5-19(6-8-21)10-16(18(24)25)22(12-19)11-14-3-4-15(20)17(9-14)26-2/h3-4,9,16H,5-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: MWLAMCBCQJXMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4964327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5195323
• LogD (pH = 7.4): -1.5292128
• Log P: -1.5195237
• 摩尔折射率: 94.317 cm^3
• 极化性: 36.46369 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4