N-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide

• ChemBase编号: 743986
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H27N5O3/c1-14-8-22-16(9-20-14)11-24-13-19(6-4-17(24)26)5-3-7-23(12-19)18(27)10-21-15(2)25/h8-9H,3-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: AVSDMAYRBNPDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide
• IUPAC传统名: N-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}-2-oxoethyl)acetamide
• 别名: N-(2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.841695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1458135
• LogD (pH = 7.4): -2.1457999
• Log P: -2.1457982
• 摩尔折射率: 98.439 cm^3
• 极化性: 38.304638 Å^3
• 极化表面积: 95.5 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: -1.07
• LOG S: -2.32
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4