2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 641343
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1ccc3c(c1)c1CCCCc1[nH]3)CCNCC2
• InChI: InChI=1S/C22H27N3O3/c26-20(25-13-22(7-9-23-10-8-22)12-19(25)21(27)28)14-5-6-18-16(11-14)15-3-1-2-4-17(15)24-18/h5-6,11,19,23-24H,1-4,7-10,12-13H2,(H,27,28)
• InChIKey: JFWNMNCGBNRRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.560567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1904607
• LogD (pH = 7.4): -0.18731976
• Log P: -0.18683489
• 摩尔折射率: 107.0008 cm^3
• 极化性: 41.99381 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -3.27
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2