8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 486473
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H29N3O4/c1-4-7-22-12-19(11-15(22)18(24)25)5-8-21(9-6-19)17(23)14-10-16(13(2)3)26-20-14/h10,13,15H,4-9,11-12H2,1-3H3,(H,24,25)
• InChIKey: AMLVTUXIYXAKTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-isopropyl-1,2-oxazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-isopropyl-3-isoxazolyl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1829453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6610066
• LogD (pH = 7.4): -0.6612183
• Log P: -0.661001
• 摩尔折射率: 98.1832 cm^3
• 极化性: 37.34072 Å^3
• 极化表面积: 86.88 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: 0.56
• LOG S: -4.4
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5