8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 724194
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1noc(c1COC)C
• InChI: InChI=1S/C19H29N3O5/c1-4-7-22-12-19(10-15(22)18(24)25)5-8-21(9-6-19)17(23)16-14(11-26-3)13(2)27-20-16/h15H,4-12H2,1-3H3,(H,24,25)
• InChIKey: SCUODOKJVONJFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.155332
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6727265
• LogD (pH = 7.4): -1.6729392
• Log P: -1.6727216
• 摩尔折射率: 100.7547 cm^3
• 极化性: 38.06883 Å^3
• 极化表面积: 96.11 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: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -4.85
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6