N-(6-chloropyridin-3-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

• ChemBase编号: 426060
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Nc1cnc(Cl)cc1)CCC2)C
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C15H19ClN4O3/c1-19-10-15(23-14(19)22)5-2-7-20(8-6-15)13(21)18-11-3-4-12(16)17-9-11/h3-4,9H,2,5-8,10H2,1H3,(H,18,21)
• InChIKey: CSVPEQOTZURWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide
• 别名: N-(6-chloro-3-pyridinyl)-3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.6]undecane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.119679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0739079
• LogD (pH = 7.4): 1.0739024
• Log P: 1.0739102
• 摩尔折射率: 87.0114 cm^3
• 极化性: 32.667652 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.75
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 1