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

• ChemBase编号: 843326
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccn1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ncccn1
• InChI: InChI=1S/C19H20F2N4O/c20-15-3-2-14(10-16(15)21)12-25-13-19(11-17(25)26)4-8-24(9-5-19)18-22-6-1-7-23-18/h1-3,6-7,10H,4-5,8-9,11-13H2
• InChIKey: JZNFOANNMUBQRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2841659
• LogD (pH = 7.4): 2.2863886
• Log P: 2.286417
• 摩尔折射率: 94.7034 cm^3
• 极化性: 34.990574 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3