2-(but-3-enoyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 624672
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c1-2-4-17(23)22-12-10-19(14-22)9-3-11-21(18(19)24)13-15-5-7-16(20)8-6-15/h2,5-8H,1,3-4,9-14H2
• InChIKey: AUBIMPSWCPXRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(but-3-enoyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(but-3-enoyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-butenoyl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.077264
• LogD (pH = 7.4): 2.0772643
• Log P: 2.0772643
• 摩尔折射率: 90.9732 cm^3
• 极化性: 34.652325 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4