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

• ChemBase编号: 580002
• 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(c1ncccc1F)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ncccc1F
• InChI: InChI=1S/C20H24FN5O/c1-15-10-24-16(11-23-15)12-26-14-20(7-5-18(26)27)6-3-9-25(13-20)19-17(21)4-2-8-22-19/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3
• InChIKey: XDBVHNRBQWKUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-fluoropyridin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-fluoropyridin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-fluoro-2-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): 1.1262711
• LogD (pH = 7.4): 1.1429803
• Log P: 1.1431979
• 摩尔折射率: 100.2358 cm^3
• 极化性: 37.991066 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: 1.18
• LOG S: -2.9
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3