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

• ChemBase编号: 446889
• 分子式: C26H32F3N3O3
• 平均质量: 491.5457896
• 单一同位素质量: 491.23957656
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(CC(F)(F)F)C)CC2)CCCOC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC(F)(F)F)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H32F3N3O3/c1-19(17-26(27,28)29)30-13-10-25(11-14-30)23(33)31(24(34)32(25)12-5-15-35-2)18-20-8-9-21-6-3-4-7-22(21)16-20/h3-4,6-9,16,19H,5,10-15,17-18H2,1-2H3
• InChIKey: RZMTYEKURFBUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-3-(naphthalen-2-ylmethyl)-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-3-(2-naphthylmethyl)-8-(3,3,3-trifluoro-1-methylpropyl)-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): 0.5342027
• LogD (pH = 7.4): 2.3229032
• Log P: 3.3485982
• 摩尔折射率: 127.6228 cm^3
• 极化性: 49.606297 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7