2-cyclopropanecarbonyl-8-[(4,5-dimethylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 477972
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1oc(c(c1)C)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1oc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C20H28N2O4/c1-13-9-16(26-14(13)2)11-21-7-5-20(6-8-21)10-17(19(24)25)22(12-20)18(23)15-3-4-15/h9,15,17H,3-8,10-12H2,1-2H3,(H,24,25)
• InChIKey: LHKNVLMRZFPUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(4,5-dimethylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(4,5-dimethylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(4,5-dimethyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.012265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96195185
• LogD (pH = 7.4): -0.9663691
• Log P: -0.9545572
• 摩尔折射率: 97.6184 cm^3
• 极化性: 37.598087 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: 1.47
• LOG S: -3.08
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4