8-cyclopropanecarbonyl-2-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 528262
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)Cc2cnccc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c24-17(10-14-2-1-7-21-12-14)23-13-20(11-16(23)19(26)27)5-8-22(9-6-20)18(25)15-3-4-15/h1-2,7,12,15-16H,3-6,8-11,13H2,(H,26,27)
• InChIKey: FWWYUFJQCRUWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[2-(pyridin-3-yl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-(3-pyridinylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5232046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5606638
• LogD (pH = 7.4): -3.0905802
• Log P: -0.9036121
• 摩尔折射率: 97.2602 cm^3
• 极化性: 37.85051 Å^3
• 极化表面积: 90.81 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: -0.37
• LOG S: -1.6
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4