7-[(2,3-difluorophenyl)methyl]-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 665884
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-28-17-10-16(23-13-24-17)26-9-7-20(12-26)6-3-8-25(19(20)27)11-14-4-2-5-15(21)18(14)22/h2,4-5,10,13H,3,6-9,11-12H2,1H3
• InChIKey: MTZYZSKUYPOTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(6-methoxy-4-pyrimidinyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0818317
• LogD (pH = 7.4): 3.1498673
• Log P: 3.150809
• 摩尔折射率: 101.8994 cm^3
• 极化性: 37.5394 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: 3.24
• LOG S: -4.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3