8-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 621417
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1nc(oc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1coc(n1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-6-20-12-17(9-15(20)16(21)22)4-7-19(8-5-17)10-14-11-23-13(2)18-14/h11,15H,3-10,12H2,1-2H3,(H,21,22)
• InChIKey: YRFGRYJRIXUCQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4350221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5491192
• LogD (pH = 7.4): -1.9823596
• Log P: -1.7229167
• 摩尔折射率: 87.2667 cm^3
• 极化性: 34.137024 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -4.15
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5