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

• ChemBase编号: 561238
• 分子式: C18H23ClFN3O3
• 平均质量: 383.8449232
• 单一同位素质量: 383.14119751
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H23ClFN3O3/c1-21-16(24)18(23(17(21)25)10-11-26-2)6-8-22(9-7-18)12-13-14(19)4-3-5-15(13)20/h3-5H,6-12H2,1-2H3
• InChIKey: ASFBIIOYXYMPQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-1-(2-methoxyethyl)-3-methyl-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): -0.12583901
• LogD (pH = 7.4): 1.4207468
• Log P: 1.6763291
• 摩尔折射率: 97.0077 cm^3
• 极化性: 37.249134 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4