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

• ChemBase编号: 327172
• 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(c(F)ccc1)F)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H29F2N3O4/c1-33-14-13-30-24(32)29(16-18-5-3-7-20(15-18)34-2)23(31)25(30)9-11-28(12-10-25)17-19-6-4-8-21(26)22(19)27/h3-8,15H,9-14,16-17H2,1-2H3
• InChIKey: VIMAYCSBSZNNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-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): 0.8640599
• LogD (pH = 7.4): 2.4687757
• Log P: 2.7817883
• 摩尔折射率: 123.4951 cm^3
• 极化性: 47.111668 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: 2.96
• LOG S: -3.35
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6