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

• ChemBase编号: 431294
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nc(nc1)C)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-5-6-7-10-24-14-20(27-19(24)26)8-11-23(12-9-20)18(25)17-13-21-16(3)22-15(17)2/h13H,4-12,14H2,1-3H3
• InChIKey: YHDQYLCBFAASAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-3-hexyl-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): 1.6939307
• LogD (pH = 7.4): 1.6941803
• Log P: 1.6941833
• 摩尔折射率: 103.1521 cm^3
• 极化性: 39.322975 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: 2.07
• LOG S: -3.7
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6