7-[(4-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 547017
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)NCC=C)CC1
• Canonical SMILES: C=CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-10-21-18(25)23-12-9-19(14-23)8-3-11-22(17(19)24)13-15-4-6-16(20)7-5-15/h2,4-7H,1,3,8-14H2,(H,21,25)
• InChIKey: MJGXMSATKCHNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-6-oxo-N-(prop-2-en-1-yl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-allyl-7-(4-fluorobenzyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.047279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.857528
• LogD (pH = 7.4): 1.8575282
• Log P: 1.8575282
• 摩尔折射率: 94.4373 cm^3
• 极化性: 35.80115 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: 2.08
• LOG S: -4.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4