8-{[2-(4-fluorophenyl)ethyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 508182
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)NCCc1ccc(F)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O3/c19-14-3-1-13(2-4-14)5-8-20-17(25)22-9-6-18(7-10-22)11-15(16(23)24)21-12-18/h1-4,15,21H,5-12H2,(H,20,25)(H,23,24)
• InChIKey: VBJDMVJOXSIPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(4-fluorophenyl)ethyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-{[2-(4-fluorophenyl)ethyl]carbamoyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6794276
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3097346
• LogD (pH = 7.4): -1.3097655
• Log P: -1.3096997
• 摩尔折射率: 90.8875 cm^3
• 极化性: 35.07515 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -5.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4