8-[(3-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 432833
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(F)ccc1)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)F)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H32FN3O3/c1-36-17-5-14-33-28(35)32(21-23-10-11-24-7-2-3-8-25(24)18-23)27(34)29(33)12-15-31(16-13-29)20-22-6-4-9-26(30)19-22/h2-4,6-11,18-19H,5,12-17,20-21H2,1H3
• InChIKey: JVDVYDZVSUCTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(3-fluorophenyl)methyl]-1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-fluorobenzyl)-1-(3-methoxypropyl)-3-(2-naphthylmethyl)-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): 1.2556815
• LogD (pH = 7.4): 3.0290258
• Log P: 3.846194
• 摩尔折射率: 138.1311 cm^3
• 极化性: 54.184277 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: 4.28
• LOG S: -5.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7