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

• ChemBase编号: 610170
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: N1(C(=O)CC2(C1)CCN(c1cc(ncn1)OC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-28-18-9-17(23-13-24-18)25-6-4-20(5-7-25)10-19(27)26(12-20)11-14-2-3-15(21)16(22)8-14/h2-3,8-9,13H,4-7,10-12H2,1H3
• InChIKey: QBFWQJAYIDTQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(6-methoxypyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(6-methoxy-4-pyrimidinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.568461
• LogD (pH = 7.4): 2.6379118
• Log P: 2.6388748
• 摩尔折射率: 101.8476 cm^3
• 极化性: 37.539562 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: 2.43
• LOG S: -4.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4