1-methyl-3-(naphthalen-2-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 738963
• 分子式: C27H26F3N3O2
• 平均质量: 481.5094496
• 单一同位素质量: 481.19771175
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O2/c1-31-25(35)33(17-19-10-11-20-6-2-3-7-21(20)16-19)24(34)26(31)12-14-32(15-13-26)18-22-8-4-5-9-23(22)27(28,29)30/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: CNGZHGKEEDPKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(naphthalen-2-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(2-naphthylmethyl)-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1012661
• LogD (pH = 7.4): 3.8654115
• Log P: 4.5683565
• 摩尔折射率: 127.9795 cm^3
• 极化性: 49.23832 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.94
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4