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

• ChemBase编号: 320598
• 分子式: C25H29F2N3O3
• 平均质量: 457.5128664
• 单一同位素质量: 457.21769824
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(cc(c1)F)F)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(F)cc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C25H29F2N3O3/c1-33-13-5-10-30-24(32)29(18-19-6-3-2-4-7-19)23(31)25(30)8-11-28(12-9-25)17-20-14-21(26)16-22(27)15-20/h2-4,6-7,14-16H,5,8-13,17-18H2,1H3
• InChIKey: NVBWSUYVGSJKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-[(3,5-difluorophenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-[(3,5-difluorophenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(3,5-difluorobenzyl)-1-(3-methoxypropyl)-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): 0.9406955
• LogD (pH = 7.4): 2.6048045
• Log P: 2.9994192
• 摩尔折射率: 121.8973 cm^3
• 极化性: 46.401176 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7