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

• ChemBase编号: 659115
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(CCC2)CCCCC)Cc1ncc(nc1)C
• Canonical SMILES: CCCCCN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C20H32N4O/c1-3-4-5-10-23-11-6-8-20(15-23)9-7-19(25)24(16-20)14-18-13-21-17(2)12-22-18/h12-13H,3-11,14-16H2,1-2H3
• InChIKey: XMAUTWJXCQMFHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9089085
• LogD (pH = 7.4): -0.71011734
• Log P: 1.5010582
• 摩尔折射率: 99.8389 cm^3
• 极化性: 39.198494 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6