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

• ChemBase编号: 859987
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cncnc1)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)Cc1cncnc1
• InChI: InChI=1S/C20H26N6O/c1-16-7-24-18(10-23-16)12-26-14-20(5-3-19(26)27)4-2-6-25(13-20)11-17-8-21-15-22-9-17/h7-10,15H,2-6,11-14H2,1H3
• InChIKey: DGQFNUMBJANWJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-8-(pyrimidin-5-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.756465
• LogD (pH = 7.4): -1.0226436
• Log P: -0.46644664
• 摩尔折射率: 102.6412 cm^3
• 极化性: 39.638336 Å^3
• 极化表面积: 75.11 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: 6
• 质子供体: 0
• Log P: -0.86
• LOG S: -2.45
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4