2-propyl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 622226
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1sccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c1-2-7-19-13-17(11-15(19)16(20)21)5-8-18(9-6-17)12-14-4-3-10-22-14/h3-4,10,15H,2,5-9,11-13H2,1H3,(H,20,21)
• InChIKey: BUIZCLPNSLAJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-propyl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-propyl-8-(2-thienylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3088083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.116101
• LogD (pH = 7.4): -1.4992746
• Log P: -0.01995132
• 摩尔折射率: 89.5287 cm^3
• 极化性: 35.02794 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5