[2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol

• ChemBase编号: 430981
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCCS(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C17H28N2O3S/c1-13-10-14(2)17(12-20)15(3)16(13)11-18-6-9-23(21,22)19-7-4-5-8-19/h10,18,20H,4-9,11-12H2,1-3H3
• InChIKey: VFOLKOPYYAOLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol
• IUPAC传统名: [2,4,6-trimethyl-3-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl]methanol
• 别名: [2,4,6-trimethyl-3-({[2-(pyrrolidin-1-ylsulfonyl)ethyl]amino}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.066616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.148983
• LogD (pH = 7.4): 0.54506415
• Log P: 1.6030734
• 摩尔折射率: 94.8016 cm^3
• 极化性: 37.07586 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.69
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6