2-[(3,4-difluorophenyl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 570851
• 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(c1cc(ncn1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C20H22F2N4O/c1-14-8-18(24-13-23-14)25-6-4-20(5-7-25)10-19(27)26(12-20)11-15-2-3-16(21)17(22)9-15/h2-3,8-9,13H,4-7,10-12H2,1H3
• InChIKey: PEMWGPUQXRXOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(6-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(6-methyl-4-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): 1.7513748
• LogD (pH = 7.4): 2.317814
• Log P: 2.3334587
• 摩尔折射率: 99.6624 cm^3
• 极化性: 36.740612 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: 2.08
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3