7-[(2,3-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 598904
• 分子式: C22H26F2N4O
• 平均质量: 400.4648464
• 单一同位素质量: 400.20746791
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H26F2N4O/c1-15-11-19(26-16(2)25-15)21(29)28-10-8-22(14-28)7-4-9-27(13-22)12-17-5-3-6-18(23)20(17)24/h3,5-6,11H,4,7-10,12-14H2,1-2H3
• InChIKey: UEGBHBGQUIODJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(2,6-dimethylpyrimidine-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-difluorobenzyl)-2-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1526963
• LogD (pH = 7.4): 2.7168941
• Log P: 2.9858134
• 摩尔折射率: 108.265 cm^3
• 极化性: 40.502243 Å^3
• 极化表面积: 49.33 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: 2.69
• LOG S: -4.28
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3