2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 831290
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)N)CC2)Cc1ncc(nc1)C
• Canonical SMILES: NC(=O)CN1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C17H25N5O2/c1-13-8-20-14(9-19-13)10-22-12-17(3-2-16(22)24)4-6-21(7-5-17)11-15(18)23/h8-9H,2-7,10-12H2,1H3,(H2,18,23)
• InChIKey: PKDYEYWMBMWDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: 2-{2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.02428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7571774
• LogD (pH = 7.4): -2.11422
• Log P: -1.7522762
• 摩尔折射率: 89.4251 cm^3
• 极化性: 34.90639 Å^3
• 极化表面积: 92.42 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: -1.18
• LOG S: -1.92
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4