6-[(2,4-difluorophenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 335082
• 分子式: C25H30F2N2O2
• 平均质量: 428.5147064
• 单一同位素质量: 428.22753465
• SMILES: C1(C2(C1)CCN(Cc1c(cc(cc1)F)F)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CC21CCN(CC2)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H30F2N2O2/c1-18-3-7-21(8-4-18)31-14-13-28(2)24(30)22-16-25(22)9-11-29(12-10-25)17-19-5-6-20(26)15-23(19)27/h3-8,15,22H,9-14,16-17H2,1-2H3
• InChIKey: JOJJPXDSNHZHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-difluorophenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,4-difluorophenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-difluorobenzyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3142462
• LogD (pH = 7.4): 3.9009726
• Log P: 4.194378
• 摩尔折射率: 117.8459 cm^3
• 极化性: 45.05736 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7