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

• ChemBase编号: 674839
• 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)c1cnc(nc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-5-13(2)22-12-18(25-17(22)24)6-8-21(9-7-18)16(23)15-10-19-14(3)20-11-15/h10-11,13H,4-9,12H2,1-3H3
• InChIKey: KMQMNHMAWZKBFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyrimidine-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-methylpyrimidine-5-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(2-methylpyrimidin-5-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): 1.0634534
• LogD (pH = 7.4): 1.0634714
• Log P: 1.0634717
• 摩尔折射率: 93.7774 cm^3
• 极化性: 35.73055 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: 0.89
• LOG S: -2.49
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4