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

• ChemBase编号: 484597
• 分子式: C25H29F2N3O4
• 平均质量: 473.5122664
• 单一同位素质量: 473.21261286
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)F)F)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(F)ccc1F)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29F2N3O4/c1-33-13-12-30-24(32)29(16-18-4-3-5-21(14-18)34-2)23(31)25(30)8-10-28(11-9-25)17-19-15-20(26)6-7-22(19)27/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: SWBKXYVLBQSLAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87648255
• LogD (pH = 7.4): 2.4753535
• Log P: 2.7817883
• 摩尔折射率: 123.4951 cm^3
• 极化性: 47.114162 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6