7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 423253
• 分子式: C15H18F2N2O3
• 平均质量: 312.3118264
• 单一同位素质量: 312.12854889
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(cc1F)OC)F)CC2)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H18F2N2O3/c1-18-8-15(22-14(18)20)3-4-19(9-15)7-11-12(16)5-10(21-2)6-13(11)17/h5-6H,3-4,7-9H2,1-2H3
• InChIKey: YJNCCSQBUMBOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(2,6-difluoro-4-methoxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48611057
• LogD (pH = 7.4): 1.545239
• Log P: 1.6076509
• 摩尔折射率: 75.8978 cm^3
• 极化性: 29.029055 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3