8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 461851
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(=O)NCCc1ccc(F)cc1)CC2
• Canonical SMILES: O=C(CN1CCC2(CC1)NC(=O)CC2C(=O)O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O4/c20-14-3-1-13(2-4-14)5-8-21-17(25)12-23-9-6-19(7-10-23)15(18(26)27)11-16(24)22-19/h1-4,15H,5-12H2,(H,21,25)(H,22,24)(H,26,27)
• InChIKey: JUTIBJHDQWIUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-({[2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(2-{[2-(4-fluorophenyl)ethyl]amino}-2-oxoethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6923769
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8658826
• LogD (pH = 7.4): -3.1651757
• Log P: -2.8733692
• 摩尔折射率: 96.072 cm^3
• 极化性: 37.030884 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 6