8-acetyl-2-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 532080
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H25N3O5/c1-12(22)20-7-5-18(6-8-20)9-14(17(24)25)21(11-18)10-13-3-4-15(26-13)16(23)19-2/h3-4,14H,5-11H2,1-2H3,(H,19,23)(H,24,25)
• InChIKey: JBOIJGLFPMITCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-({5-[(methylamino)carbonyl]-2-furyl}methyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6059154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4459774
• LogD (pH = 7.4): -3.463486
• Log P: -3.44592
• 摩尔折射率: 93.8809 cm^3
• 极化性: 35.87308 Å^3
• 极化表面积: 103.09 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: -0.99
• LOG S: -4.38
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4