N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 737078
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(noc1C1CCC1)CN(C(=O)CN1C(=O)CC2(C1)CCCCC2)C
• Canonical SMILES: CN(C(=O)CN1CC2(CC1=O)CCCCC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H28N4O3/c1-22(11-15-20-18(26-21-15)14-6-5-7-14)17(25)12-23-13-19(10-16(23)24)8-3-2-4-9-19/h14H,2-13H2,1H3
• InChIKey: BMGFDGDKAJUONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-{3-oxo-2-azaspiro[4.5]decan-2-yl}acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(3-oxo-2-azaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.432
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8423443
• LogD (pH = 7.4): 1.8423443
• Log P: 1.8423443
• 摩尔折射率: 96.9056 cm^3
• 极化性: 36.95508 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5