8-[(2,5-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 493369
• 分子式: C28H29F2N3O3
• 平均质量: 493.5449664
• 单一同位素质量: 493.21769824
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(F)ccc1F)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29F2N3O3/c1-36-16-15-33-27(35)32(19-21-7-4-6-20-5-2-3-8-24(20)21)26(34)28(33)11-13-31(14-12-28)18-22-17-23(29)9-10-25(22)30/h2-10,17H,11-16,18-19H2,1H3
• InChIKey: JIFJOZMSFCNCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,5-difluorobenzyl)-1-(2-methoxyethyl)-3-(1-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): 2.0236306
• LogD (pH = 7.4): 3.6225016
• Log P: 3.9289362
• 摩尔折射率: 133.4821 cm^3
• 极化性: 52.005512 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 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: -4.56
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6