8-(3-fluoropyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 582475
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: N1(C(=O)CC2(C1)CCN(c1ncccc1F)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)c1ncccc1F
• InChI: InChI=1S/C14H18FN3O/c1-17-10-14(9-12(17)19)4-7-18(8-5-14)13-11(15)3-2-6-16-13/h2-3,6H,4-5,7-10H2,1H3
• InChIKey: QHNBRKKOLJHEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-fluoropyridin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-fluoro-2-pyridinyl)-2-methyl-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): 1.0236328
• LogD (pH = 7.4): 1.0405314
• Log P: 1.0407513
• 摩尔折射率: 71.4207 cm^3
• 极化性: 26.59334 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.1
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 1