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

• ChemBase编号: 552620
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(cc(o1)c1ccccc1)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: CN(C(=O)C1NCC2(C1)CCNCC2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-24(13-16-11-18(26-23-16)15-5-3-2-4-6-15)19(25)17-12-20(14-22-17)7-9-21-10-8-20/h2-6,11,17,21-22H,7-10,12-14H2,1H3
• InChIKey: UPEDREJLODEXGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.559134
• LogD (pH = 7.4): -4.2968283
• Log P: 0.8840144
• 摩尔折射率: 100.3259 cm^3
• 极化性: 40.329437 Å^3
• 极化表面积: 70.4 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 4