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

• ChemBase编号: 752740
• 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(Cc1cscc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C17H26N2O2S/c1-2-6-19-13-17(10-15(19)16(20)21)4-7-18(8-5-17)11-14-3-9-22-12-14/h3,9,12,15H,2,4-8,10-11,13H2,1H3,(H,20,21)
• InChIKey: AFIIOYSLJPAXPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.623726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.111765
• LogD (pH = 7.4): -1.4114982
• Log P: -0.13984297
• 摩尔折射率: 89.7446 cm^3
• 极化性: 35.025322 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