8-(5-methylpyrazine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 380486
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncc(nc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-5-14(3)22-12-18(25-17(22)24)6-8-21(9-7-18)16(23)15-11-19-13(2)10-20-15/h10-11,14H,4-9,12H2,1-3H3
• InChIKey: ANIUTAAXGSLCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methylpyrazine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-methylpyrazine-2-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(5-methylpyrazin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7188218
• LogD (pH = 7.4): 0.71882325
• Log P: 0.7188233
• 摩尔折射率: 92.3944 cm^3
• 极化性: 35.731716 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 1.52
• LOG S: -3.02
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4