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

• ChemBase编号: 614025
• 分子式: C25H29ClFN3O3
• 平均质量: 473.9674632
• 单一同位素质量: 473.1881477
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1c(F)cccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C25H29ClFN3O3/c1-33-17-16-29-23(31)25(30(24(29)32)13-10-19-6-3-2-4-7-19)11-14-28(15-12-25)18-20-21(26)8-5-9-22(20)27/h2-9H,10-18H2,1H3
• InChIKey: RMTSIYGTJGWVPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-3-(2-methoxyethyl)-1-(2-phenylethyl)-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): 1.8872945
• LogD (pH = 7.4): 3.4338808
• Log P: 3.6894634
• 摩尔折射率: 126.3753 cm^3
• 极化性: 48.60406 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7