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

• ChemBase编号: 348538
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)NCc1c(F)cccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H22FN3O3/c18-13-4-2-1-3-12(13)10-19-16(24)21-7-5-17(6-8-21)9-14(15(22)23)20-11-17/h1-4,14,20H,5-11H2,(H,19,24)(H,22,23)
• InChIKey: JHSQFCWRYJVMFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6791176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5983957
• LogD (pH = 7.4): -1.5984266
• Log P: -1.5983608
• 摩尔折射率: 86.1325 cm^3
• 极化性: 33.243908 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 0.77
• LOG S: -4.37
• 可自由旋转的化学键: 3
• 极化表面积: 81.67 Å^2