2-cyclopropanecarbonyl-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 614758
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccnc1)C)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cnccc1C)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-13-4-7-21-11-15(13)18(25)22-8-5-20(6-9-22)10-16(19(26)27)23(12-20)17(24)14-2-3-14/h4,7,11,14,16H,2-3,5-6,8-10,12H2,1H3,(H,26,27)
• InChIKey: JKNVAAPDABSDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(4-methylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(4-methyl-3-pyridinyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.50251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1193393
• LogD (pH = 7.4): -2.6201603
• Log P: -0.30876163
• 摩尔折射率: 98.25 cm^3
• 极化性: 37.570766 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -0.64
• LOG S: -2.67
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3