8-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 695421
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC(N1CCOCC1)(C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CC(N1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C17H29N3O4/c1-16(2,20-7-9-24-10-8-20)12-19-5-3-17(4-6-19)13(15(22)23)11-14(21)18-17/h13H,3-12H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: MKRMOELBDPFSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-methyl-2-(morpholin-4-yl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[2-methyl-2-(4-morpholinyl)propyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.775632
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5456028
• LogD (pH = 7.4): -3.4870965
• Log P: -3.4865487
• 摩尔折射率: 89.8351 cm^3
• 极化性: 35.365902 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4