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

• ChemBase编号: 434870
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)c2onc(c2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: Cc1noc(c1)C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H23N3O5/c1-11-8-14(26-19-11)16(23)21-10-18(9-13(21)17(24)25)4-6-20(7-5-18)15(22)12-2-3-12/h8,12-13H,2-7,9-10H2,1H3,(H,24,25)
• InChIKey: SSUYKVPSHSINFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.942569
• LogD (pH = 7.4): -3.494266
• Log P: -0.22434007
• 摩尔折射率: 91.2767 cm^3
• 极化性: 34.56276 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
• Acid pKa: 3.7835026
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -1.81
• LOG S: -1.6
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1