9-ethyl-4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 454825
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C12(N(CCN(C1)CCCOc1ccc(F)cc1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCCOc1ccc(cc1)F)CCN2C
• InChI: InChI=1S/C21H32FN3O2/c1-3-25-13-11-21(10-9-20(25)26)17-24(15-14-23(21)2)12-4-16-27-19-7-5-18(22)6-8-19/h5-8H,3-4,9-17H2,1-2H3
• InChIKey: BLVAJMIBSLCRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-[3-(4-fluorophenoxy)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4690696
• LogD (pH = 7.4): 0.1084951
• Log P: 1.7568456
• 摩尔折射率: 106.0316 cm^3
• 极化性: 41.08839 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6