3-hexyl-8-(4-methylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 846049
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(ncnc1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H28N4O3/c1-3-4-5-6-9-23-13-19(26-18(23)25)7-10-22(11-8-19)17(24)16-12-20-14-21-15(16)2/h12,14H,3-11,13H2,1-2H3
• InChIKey: XZYJAXCQNSNTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(4-methylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(4-methylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(4-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): 1.3173475
• LogD (pH = 7.4): 1.3173695
• Log P: 1.3173698
• 摩尔折射率: 98.5277 cm^3
• 极化性: 37.56313 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6