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

• ChemBase编号: 361938
• 分子式: C20H27ClFN3O3
• 平均质量: 411.8980832
• 单一同位素质量: 411.17249764
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCOC)C(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1Cl)C(C)C
• InChI: InChI=1S/C20H27ClFN3O3/c1-14(2)25-18(26)20(24(19(25)27)11-12-28-3)7-9-23(10-8-20)13-15-16(21)5-4-6-17(15)22/h4-6,14H,7-13H2,1-3H3
• InChIKey: DWQMRQQYBQPJER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6475442
• LogD (pH = 7.4): 2.19413
• Log P: 2.449712
• 摩尔折射率: 106.1751 cm^3
• 极化性: 40.904537 Å^3
• 极化表面积: 53.09 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: 2.79
• LOG S: -2.46
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4