2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 417164
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)Cc2c3c(oc2)c(c(cc3C)C)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCNCC2)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C22H28N2O4/c1-13-8-14(2)19-16(11-28-20(19)15(13)3)9-18(25)24-12-22(4-6-23-7-5-22)10-17(24)21(26)27/h8,11,17,23H,4-7,9-10,12H2,1-3H3,(H,26,27)
• InChIKey: GNZBNDDHZZXEKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1196957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16354811
• LogD (pH = 7.4): 0.17710201
• Log P: 0.17738014
• 摩尔折射率: 106.4167 cm^3
• 极化性: 42.037235 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.39
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 3