2-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 766651
• 分子式: C17H23N3O6
• 平均质量: 365.38102
• 单一同位素质量: 365.15868547
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)CC(=O)NCc1oc(C(=O)O)cc1
• Canonical SMILES: O=C(CN1CC2(CC1C(=O)O)CCNCC2)NCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C17H23N3O6/c21-14(19-8-11-1-2-13(26-11)16(24)25)9-20-10-17(3-5-18-6-4-17)7-12(20)15(22)23/h1-2,12,18H,3-10H2,(H,19,21)(H,22,23)(H,24,25)
• InChIKey: UVVHORUNZKWLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-({[(5-carboxyfuran-2-yl)methyl]carbamoyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(2-{[(5-carboxy-2-furyl)methyl]amino}-2-oxoethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5910627
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -6.04081
• LogD (pH = 7.4): -6.066202
• Log P: -6.0403275
• 摩尔折射率: 90.3996 cm^3
• 极化性: 35.10045 Å^3
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 4
• Log P: -0.59
• LOG S: -4.74
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 6