N-[2-(4-fluorophenyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 630441
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: N1(C(=O)NCCc2ccc(F)cc2)CC2(CC1)CNCCC2
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C17H24FN3O/c18-15-4-2-14(3-5-15)6-10-20-16(22)21-11-8-17(13-21)7-1-9-19-12-17/h2-5,19H,1,6-13H2,(H,20,22)
• InChIKey: DJBYSKIFUBGPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.797737
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5965981
• LogD (pH = 7.4): -0.9817788
• Log P: 1.6277649
• 摩尔折射率: 84.9036 cm^3
• 极化性: 32.65715 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3