2-cyclopropanecarbonyl-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 773699
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(CC2)CCCOc1ccccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)CCCOc1ccccc1)C1CC1
• InChI: InChI=1S/C22H30N2O4/c25-20(17-7-8-17)24-16-22(15-19(24)21(26)27)9-12-23(13-10-22)11-4-14-28-18-5-2-1-3-6-18/h1-3,5-6,17,19H,4,7-16H2,(H,26,27)
• InChIKey: LICYMXPKBWPFEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.73848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75356704
• LogD (pH = 7.4): -0.7535973
• Log P: -0.749522
• 摩尔折射率: 105.8416 cm^3
• 极化性: 41.54156 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7