N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 355407
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(noc1CN(C(=O)C1NCC2(C1)CCNCC2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1NCC2(C1)CCNCC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-24(12-16-22-17(23-26-16)14-5-3-2-4-6-14)18(25)15-11-19(13-21-15)7-9-20-10-8-19/h2-6,15,20-21H,7-13H2,1H3
• InChIKey: WATOLLDGORNBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.4456415
• LogD (pH = 7.4): -3.9974272
• Log P: 1.2382647
• 摩尔折射率: 109.7466 cm^3
• 极化性: 38.77505 Å^3
• 极化表面积: 83.29 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: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4