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

• ChemBase编号: 587051
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(C(=O)NCc2onc(c2)CC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1onc(c1)CC)CCN(CC2)C
• InChI: InChI=1S/C19H32N4O2/c1-4-8-23-14-19(6-9-22(3)10-7-19)12-17(23)18(24)20-13-16-11-15(5-2)21-25-16/h11,17H,4-10,12-14H2,1-3H3,(H,20,24)
• InChIKey: MMJRUESIDULFOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.333938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.706146
• LogD (pH = 7.4): -2.028726
• Log P: 1.4089733
• 摩尔折射率: 99.8956 cm^3
• 极化性: 38.4992 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.75
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6