8-[(5-carboxy-1-methyl-1H-pyrrol-2-yl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 605333
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)O)C)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: OC(=O)C1CC2(CN1C)CCN(CC2)S(=O)(=O)c1ccc(n1C)C(=O)O
• InChI: InChI=1S/C16H23N3O6S/c1-17-10-16(9-12(17)15(22)23)5-7-19(8-6-16)26(24,25)13-4-3-11(14(20)21)18(13)2/h3-4,12H,5-10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: NOEGFMJFSPGULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-carboxy-1-methyl-1H-pyrrol-2-yl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-carboxy-1-methylpyrrol-2-ylsulfonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(5-carboxy-1-methyl-1H-pyrrol-2-yl)sulfonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 0.8435433
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8005958
• LogD (pH = 7.4): -6.0738134
• Log P: -2.6942165
• 摩尔折射率: 92.8173 cm^3
• 极化性: 36.59835 Å^3
• 极化表面积: 120.15 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: 7
• 质子供体: 2
• Log P: -0.37
• LOG S: -3.76
• 极化表面积: 120.15 Å^2
• 可自由旋转的化学键: 3