8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 343565
• 分子式: C28H36FN3O4
• 平均质量: 497.6015432
• 单一同位素质量: 497.26898487
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)OC)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c(c1)OC)F)CCC(C)C
• InChI: InChI=1S/C28H36FN3O4/c1-20(2)10-13-32-27(34)31(19-21-6-5-7-23(16-21)35-3)26(33)28(32)11-14-30(15-12-28)18-22-8-9-24(29)25(17-22)36-4/h5-9,16-17,20H,10-15,18-19H2,1-4H3
• InChIKey: HIUGVSYCJXLSEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluoro-3-methoxybenzyl)-3-(3-methoxybenzyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7534283
• LogD (pH = 7.4): 3.5061321
• Log P: 4.1393085
• 摩尔折射率: 137.1206 cm^3
• 极化性: 52.888943 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.88
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6