8-(3-methoxy-5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 743008
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCC2(CC1)CNC(C2)C(=O)O)C
• InChI: InChI=1S/C16H22N2O4S/c1-10-7-12(22-2)13(23-10)14(19)18-5-3-16(4-6-18)8-11(15(20)21)17-9-16/h7,11,17H,3-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: AXLQRSSVQJYOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methoxy-5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-methoxy-5-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(3-methoxy-5-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9938134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1005
• LogD (pH = 7.4): -1.1004736
• Log P: -1.1004242
• 摩尔折射率: 86.81 cm^3
• 极化性: 33.35791 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.96
• LOG S: -4.56
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3