8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 693498
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1ccc3c(c1)cc[nH]3)CCN(CC2)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-14(24)22-8-5-20(6-9-22)11-18(19(25)26)23(13-20)12-15-2-3-17-16(10-15)4-7-21-17/h2-4,7,10,18,21H,5-6,8-9,11-13H2,1H3,(H,25,26)
• InChIKey: LYFRCOSGRSYYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-(1H-indol-5-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7827865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.408346
• LogD (pH = 7.4): -1.4090308
• Log P: -1.4083195
• 摩尔折射率: 98.7239 cm^3
• 极化性: 39.410004 Å^3
• 极化表面积: 76.64 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -4.75
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3