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

• ChemBase编号: 540943
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(occ1CNC(=O)C1NCC2(C1)CCNCC2)c1ccccc1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-17(16-10-19(13-22-16)6-8-20-9-7-19)21-11-15-12-25-18(23-15)14-4-2-1-3-5-14/h1-5,12,16,20,22H,6-11,13H2,(H,21,24)
• InChIKey: INESEAOLHLRGEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537448
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7455063
• LogD (pH = 7.4): -4.455488
• Log P: 0.6952281
• 摩尔折射率: 104.7845 cm^3
• 极化性: 37.80028 Å^3
• 极化表面积: 79.19 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: 3
• Log P: 0.62
• LOG S: -2.21
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 4