8-cyclopropanecarbonyl-2-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 835812
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1oc(cc1)C
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc(o1)C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C19H26N2O4/c1-13-2-5-15(25-13)11-21-12-19(10-16(21)18(23)24)6-8-20(9-7-19)17(22)14-3-4-14/h2,5,14,16H,3-4,6-12H2,1H3,(H,23,24)
• InChIKey: ICEJMDOTDFZBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(5-methyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7690965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4664115
• LogD (pH = 7.4): -1.4689357
• Log P: -1.4664373
• 摩尔折射率: 92.5772 cm^3
• 极化性: 35.840385 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.74
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4