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

• ChemBase编号: 566452
• 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(Cc1oc(C(=O)NC)cc1)CC2)C(=O)C
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H25N3O5/c1-12(22)21-11-18(9-14(21)17(24)25)5-7-20(8-6-18)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: XSGNCPWFQKBFLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.924903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.438993
• LogD (pH = 7.4): -3.5306897
• Log P: -3.4357655
• 摩尔折射率: 93.8809 cm^3
• 极化性: 35.873085 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: -1.08
• LOG S: -2.24
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 4