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

• ChemBase编号: 700723
• 分子式: C23H25ClFN3O2
• 平均质量: 429.9149032
• 单一同位素质量: 429.16193296
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)C)CCc1ccccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H25ClFN3O2/c1-26-22(30)28(13-10-17-6-3-2-4-7-17)21(29)23(26)11-14-27(15-12-23)16-18-19(24)8-5-9-20(18)25/h2-9H,10-16H2,1H3
• InChIKey: XVDGYIRZVRZQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chloro-6-fluorobenzyl)-1-methyl-3-(2-phenylethyl)-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): 1.9218713
• LogD (pH = 7.4): 3.475094
• Log P: 3.736439
• 摩尔折射率: 115.3318 cm^3
• 极化性: 44.21562 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.89
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5