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

• ChemBase编号: 841110
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(C2CC2)ocn1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C16H21N3O4/c20-14(12-13(10-1-2-10)23-9-18-12)19-5-3-16(4-6-19)7-11(15(21)22)17-8-16/h9-11,17H,1-8H2,(H,21,22)
• InChIKey: KZLHLMOCZBVEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1395763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.550425
• LogD (pH = 7.4): -2.5504942
• Log P: -2.5504167
• 摩尔折射率: 81.0811 cm^3
• 极化性: 31.139702 Å^3
• 极化表面积: 95.67 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: 2
• Log P: -1.14
• LOG S: -3.94
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 3