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

• ChemBase编号: 839547
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCCCC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H32N4O3/c1-3-4-10-28-14-20(27)24-9-5-7-21(15-24)8-6-19(26)25(16-21)13-18-12-22-17(2)11-23-18/h11-12H,3-10,13-16H2,1-2H3
• InChIKey: PCWJQDBOANJXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.818447
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10924722
• LogD (pH = 7.4): 0.10926221
• Log P: 0.1092624
• 摩尔折射率: 105.9625 cm^3
• 极化性: 41.436512 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.97
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7