8-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 350598
• 分子式: C27H34FN3O5
• 平均质量: 499.5743632
• 单一同位素质量: 499.24824942
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)OC)F)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(OC)ccc1F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H34FN3O5/c1-34-16-4-13-31-26(33)30(18-20-5-7-22(35-2)8-6-20)25(32)27(31)11-14-29(15-12-27)19-21-17-23(36-3)9-10-24(21)28/h5-10,17H,4,11-16,18-19H2,1-3H3
• InChIKey: NUBIDOLPHKEDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-fluoro-5-methoxybenzyl)-3-(4-methoxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.33769023
• LogD (pH = 7.4): 2.0494938
• Log P: 2.541375
• 摩尔折射率: 134.6073 cm^3
• 极化性: 51.767014 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.56
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7