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

• ChemBase编号: 552504
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N1(C(=O)c2c(nco2)C)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ocnc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H23N3O5/c1-11-14(26-10-19-11)16(23)21-9-18(8-13(21)17(24)25)4-6-20(7-5-18)15(22)12-2-3-12/h10,12-13H,2-9H2,1H3,(H,24,25)
• InChIKey: IKWNJHDLLDWCFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.776291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3721163
• LogD (pH = 7.4): -3.9201155
• Log P: -0.64699405
• 摩尔折射率: 90.5441 cm^3
• 极化性: 34.561752 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: -1.57
• LOG S: -1.8
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 3