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

• ChemBase编号: 550661
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(onc1C)C)CNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1c(C)noc1C)CCN(CC2)C
• InChI: InChI=1S/C19H32N4O2/c1-5-8-23-13-19(6-9-22(4)10-7-19)11-17(23)18(24)20-12-16-14(2)21-25-15(16)3/h17H,5-13H2,1-4H3,(H,20,24)
• InChIKey: CHEIQOAJGIIORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.206009
• LogD (pH = 7.4): -2.5322196
• Log P: 0.9879977
• 摩尔折射率: 100.5409 cm^3
• 极化性: 38.42212 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 1.11
• LOG S: -2.69
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5