2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 622439
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(C(=O)CN(CC)CC)CC1
• Canonical SMILES: CCN(CC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H30FN3O2/c1-3-23(4-2)15-19(26)25-13-11-21(16-25)10-5-12-24(20(21)27)14-17-6-8-18(22)9-7-17/h6-9H,3-5,10-16H2,1-2H3
• InChIKey: GVXHCKDHKUOPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(diethylamino)acetyl]-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(N,N-diethylglycyl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6699097
• LogD (pH = 7.4): 1.0986737
• Log P: 1.8412623
• 摩尔折射率: 104.6274 cm^3
• 极化性: 40.099785 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6