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

• ChemBase编号: 541794
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: N1(C(=O)CC2(C1)CCN(c1ccncc1)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)c1ccncc1
• InChI: InChI=1S/C20H21F2N3O/c21-17-2-1-15(11-18(17)22)13-25-14-20(12-19(25)26)5-9-24(10-6-20)16-3-7-23-8-4-16/h1-4,7-8,11H,5-6,9-10,12-14H2
• InChIKey: CEZHXYBKRAXUEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3304179
• LogD (pH = 7.4): 1.47263
• Log P: 2.313469
• 摩尔折射率: 95.9362 cm^3
• 极化性: 35.83689 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3