1-methyl-2-oxo-8-[(5-propylfuran-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 736723
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1oc(cc1)CCC)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-3-4-13-5-6-14(24-13)12-20-9-7-18(8-10-20)15(17(22)23)11-16(21)19(18)2/h5-6,15H,3-4,7-12H2,1-2H3,(H,22,23)
• InChIKey: WEFBVUNTDYSZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-[(5-propylfuran-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-[(5-propylfuran-2-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-[(5-propyl-2-furyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.080586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8022784
• LogD (pH = 7.4): -1.8330605
• Log P: -1.7943841
• 摩尔折射率: 89.8594 cm^3
• 极化性: 34.723736 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.35
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 5