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

• ChemBase编号: 754761
• 分子式: C21H29ClFN3O2
• 平均质量: 409.9252632
• 单一同位素质量: 409.19323308
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(F)cccc1Cl)CCC(C)C
• InChI: InChI=1S/C21H29ClFN3O2/c1-4-25-19(27)21(26(20(25)28)11-8-15(2)3)9-12-24(13-10-21)14-16-17(22)6-5-7-18(16)23/h5-7,15H,4,8-14H2,1-3H3
• InChIKey: XLNUHQRFLUJLIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8888617
• LogD (pH = 7.4): 3.435448
• Log P: 3.6910307
• 摩尔折射率: 109.135 cm^3
• 极化性: 42.006916 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: 4.2
• LOG S: -4.3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4