methyl 5-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 600502
• 分子式: C16H27N3O5S
• 平均质量: 373.46768
• 单一同位素质量: 373.16714198
• SMILES: S(=O)(=O)(c1n(c(cc1)C(=O)OC)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: COC(=O)c1ccc(n1C)S(=O)(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C16H27N3O5S/c1-17(2)12-16(21)8-5-10-19(11-9-16)25(22,23)14-7-6-13(18(14)3)15(20)24-4/h6-7,21H,5,8-12H2,1-4H3
• InChIKey: CGLGLIMYZZXXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: methyl 5-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-ylsulfonyl}-1-methylpyrrole-2-carboxylate
• 别名: methyl 5-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.367815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.154775
• LogD (pH = 7.4): -1.6460065
• Log P: 0.12079349
• 摩尔折射率: 95.0985 cm^3
• 极化性: 37.582916 Å^3
• 极化表面积: 92.08 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: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.66
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5