8-(3-fluoropyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 766202
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(F)cncc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ccncc1F
• InChI: InChI=1S/C20H24FN5O/c1-15-9-24-16(10-23-15)12-26-14-20(6-3-19(26)27)5-2-8-25(13-20)18-4-7-22-11-17(18)21/h4,7,9-11H,2-3,5-6,8,12-14H2,1H3
• InChIKey: BCIFBIBMYHNAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-fluoropyridin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoro-4-pyridinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12867804
• LogD (pH = 7.4): 0.51422405
• Log P: 0.5487403
• 摩尔折射率: 99.9223 cm^3
• 极化性: 37.986748 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.84
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3