6-(difluoromethyl)-2-(3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 339779
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN2CC3(OCC2)CCCC3)ccc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOC2(C1)CCCC2)F
• InChI: InChI=1S/C20H23F2N3O2/c21-18(22)16-11-17(26)24-19(23-16)15-5-3-4-14(10-15)12-25-8-9-27-20(13-25)6-1-2-7-20/h3-5,10-11,18H,1-2,6-9,12-13H2,(H,23,24,26)
• InChIKey: BATIEVMUBWJNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(difluoromethyl)-2-(3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(difluoromethyl)-2-(3-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(difluoromethyl)-2-[3-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.571487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63583004
• LogD (pH = 7.4): 2.259345
• Log P: 2.4340875
• 摩尔折射率: 99.5711 cm^3
• 极化性: 37.267986 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3