3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 441024
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1F)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H30FN3O3/c1-33-15-14-29-25(32)30(22-16-19-6-2-3-7-20(19)17-22)24(31)26(29)10-12-28(13-11-26)18-21-8-4-5-9-23(21)27/h2-9,22H,10-18H2,1H3
• InChIKey: UCKZHBAZXAMKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2-fluorobenzyl)-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): 0.73566794
• LogD (pH = 7.4): 2.4976804
• Log P: 3.1850743
• 摩尔折射率: 124.5503 cm^3
• 极化性: 47.81322 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: 3.13
• LOG S: -4.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5