N-{[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 493614
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C18H26N4O5/c1-12(23)19-11-13-4-5-18(27-13)6-8-22(9-7-18)16(25)14-10-15(24)21(3)17(26)20(14)2/h10,13H,4-9,11H2,1-3H3,(H,19,23)
• InChIKey: NPRKBUHZLJZEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-({8-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.575868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7675211
• LogD (pH = 7.4): -1.7675207
• Log P: -1.7675207
• 摩尔折射率: 97.6535 cm^3
• 极化性: 37.116245 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.2
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 3