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

• ChemBase编号: 700283
• 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(nc(nc1)C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)5-8-23-12-19(26-18(23)25)6-9-22(10-7-19)17(24)16-11-20-15(4)21-14(16)3/h11,13H,5-10,12H2,1-4H3
• InChIKey: AMOBMYUFGRWRNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,4-dimethylpyrimidine-5-carbonyl)-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-3-(3-methylbutyl)-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): 1.1613826
• LogD (pH = 7.4): 1.1616327
• Log P: 1.1616358
• 摩尔折射率: 98.4987 cm^3
• 极化性: 37.48879 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: 1.35
• LOG S: -2.98
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4