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

• ChemBase编号: 600111
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(cncc1)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)c1ccncc1C
• InChI: InChI=1S/C21H27N5O/c1-16-10-22-8-5-19(16)25-9-3-6-21(14-25)7-4-20(27)26(15-21)13-18-12-23-17(2)11-24-18/h5,8,10-12H,3-4,6-7,9,13-15H2,1-2H3
• InChIKey: GGEJEQPEGWKKSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(3-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(3-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methyl-2-pyrazinyl)methyl]-8-(3-methyl-4-pyridinyl)-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): -0.06503359
• LogD (pH = 7.4): -0.005641969
• Log P: 0.91945976
• 摩尔折射率: 104.7471 cm^3
• 极化性: 40.060997 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: 1.22
• LOG S: -2.91
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3