7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 682834
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2cnc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c1-15-24-10-16(11-25-15)12-26-9-7-21(14-26)6-3-8-27(20(21)28)13-17-4-2-5-18(22)19(17)23/h2,4-5,10-11H,3,6-9,12-14H2,1H3
• InChIKey: YJFMFMLYOKTEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-[(2-methylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(2-methyl-5-pyrimidinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47601742
• LogD (pH = 7.4): 1.2902074
• Log P: 2.5116825
• 摩尔折射率: 103.5477 cm^3
• 极化性: 38.9437 Å^3
• 极化表面积: 49.33 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: 1.85
• LOG S: -3.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4