2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 509080
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: n1c(N2CCC3(CN(C(=O)C3)Cc3cc(c(cc3)F)F)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-28-17-4-7-23-19(24-17)25-8-5-20(6-9-25)11-18(27)26(13-20)12-14-2-3-15(21)16(22)10-14/h2-4,7,10H,5-6,8-9,11-13H2,1H3
• InChIKey: KPQPDASFADJYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(4-methoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(4-methoxy-2-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6731055
• LogD (pH = 7.4): 2.7225325
• Log P: 2.7232032
• 摩尔折射率: 101.4801 cm^3
• 极化性: 37.543648 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.53
• LOG S: -5.05
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4