N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 610740
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H21N3O4/c1-10-16-9-12(13(19)17-10)14(20)18-11-2-5-22-15(8-11)3-6-21-7-4-15/h9,11H,2-8H2,1H3,(H,18,20)(H,16,17,19)
• InChIKey: RLBAYKNFJKZLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.011742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6590877
• LogD (pH = 7.4): -1.6682476
• Log P: -1.6589665
• 摩尔折射率: 78.9835 cm^3
• 极化性: 30.544159 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.52
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 2