N-ethyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 576277
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2/c1-2-20-17(24)22-11-9-18(13-22)8-3-10-21(16(18)23)12-14-4-6-15(19)7-5-14/h4-7H,2-3,8-13H2,1H3,(H,20,24)
• InChIKey: PLDHLKPZOHDKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-ethyl-7-[(4-fluorophenyl)methyl]-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-ethyl-7-(4-fluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.185461
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4830861
• LogD (pH = 7.4): 1.4830863
• Log P: 1.4830863
• 摩尔折射率: 90.0232 cm^3
• 极化性: 34.213852 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.92
• LOG S: -4.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2