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

• ChemBase编号: 719120
• 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(Cc1cnccc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O/c1-17-10-24-19(12-23-17)14-26-16-21(7-5-20(26)27)6-3-9-25(15-21)13-18-4-2-8-22-11-18/h2,4,8,10-12H,3,5-7,9,13-16H2,1H3
• InChIKey: UBABQUIEQJCLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyridin-3-ylmethyl)-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): -2.5015259
• LogD (pH = 7.4): -0.7310396
• Log P: 0.23939128
• 摩尔折射率: 103.82 cm^3
• 极化性: 40.524147 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.05
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4