2-[(5-methylpyrazin-2-yl)methyl]-9-(piperidin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 768987
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CNCCC1)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)CC2CCCNC2)CCC1=O
• InChI: InChI=1S/C21H33N5O/c1-17-11-24-19(13-23-17)15-26-16-21(5-4-20(26)27)6-9-25(10-7-21)14-18-3-2-8-22-12-18/h11,13,18,22H,2-10,12,14-16H2,1H3
• InChIKey: QKRUWXKQMYZHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(piperidin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(piperidin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(piperidin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.353333
• LogD (pH = 7.4): -4.2562447
• Log P: -0.2774012
• 摩尔折射率: 106.3939 cm^3
• 极化性: 41.837914 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4