8-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 833202
• 分子式: C24H28ClFN4O2
• 平均质量: 458.9561232
• 单一同位素质量: 458.18848206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1Cl)CCCc1cccnc1
• InChI: InChI=1S/C24H28ClFN4O2/c1-2-30-23(32)29(13-5-7-18-6-4-12-27-16-18)22(31)24(30)10-14-28(15-11-24)17-19-20(25)8-3-9-21(19)26/h3-4,6,8-9,12,16H,2,5,7,10-11,13-15,17H2,1H3
• InChIKey: FFSZZCBRYVAJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-1-ethyl-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.79
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4255188
• LogD (pH = 7.4): 3.0632293
• Log P: 3.3201432
• 摩尔折射率: 122.5245 cm^3
• 极化性: 47.011833 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7