7-ethyl-N-[2-(2-fluorophenyl)ethyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 332223
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)NCCc2c(F)cccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C19H26FN3O2/c1-2-22-12-5-9-19(17(22)24)10-13-23(14-19)18(25)21-11-8-15-6-3-4-7-16(15)20/h3-4,6-7H,2,5,8-14H2,1H3,(H,21,25)
• InChIKey: ZANLAKFFGRECPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-N-[2-(2-fluorophenyl)ethyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-ethyl-N-[2-(2-fluorophenyl)ethyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: 7-ethyl-N-[2-(2-fluorophenyl)ethyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.733659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7717471
• LogD (pH = 7.4): 1.7717476
• Log P: 1.7717476
• 摩尔折射率: 94.7782 cm^3
• 极化性: 36.04924 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4