8-cyclopropanecarbonyl-2-(dimethyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 548665
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCN(C(=O)C2CC2)CC3)nc(oc1C)C
• Canonical SMILES: Cc1nc(c(o1)C)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O5/c1-11-15(20-12(2)27-11)17(24)22-10-19(9-14(22)18(25)26)5-7-21(8-6-19)16(23)13-3-4-13/h13-14H,3-10H2,1-2H3,(H,25,26)
• InChIKey: WFVBGZROKNUAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-(dimethyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-(dimethyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8727107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6219167
• LogD (pH = 7.4): -3.2173748
• Log P: 0.010111005
• 摩尔折射率: 95.2935 cm^3
• 极化性: 36.313244 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.63
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3