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

• ChemBase编号: 591600
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: CCNC(=O)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C19H29N5O2/c1-3-20-17(25)13-23-8-6-19(7-9-23)5-4-18(26)24(14-19)12-16-11-21-15(2)10-22-16/h10-11H,3-9,12-14H2,1-2H3,(H,20,25)
• InChIKey: FEUPPHDXXGZTNF-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 99.0704 cm^3
• 极化性: 38.57965 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.581085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3782034
• LogD (pH = 7.4): -1.6656215
• Log P: -1.1717921

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.17