2-[(3,5-difluorophenyl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 427895
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1cncnc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1cncnc1
• InChI: InChI=1S/C20H22F2N4O/c21-17-5-15(6-18(22)7-17)12-26-13-20(8-19(26)27)1-3-25(4-2-20)11-16-9-23-14-24-10-16/h5-7,9-10,14H,1-4,8,11-13H2
• InChIKey: WFFAJZKYTZPHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(5-pyrimidinylmethyl)-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): -0.87965316
• LogD (pH = 7.4): 0.8608253
• Log P: 1.4409839
• 摩尔折射率: 98.8715 cm^3
• 极化性: 37.187984 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: 0.96
• LOG S: -2.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4