2,6-dimethyl-4-({[2-(pyrrolidine-1-sulfonyl)ethyl]amino}methyl)phenyl acetate

• ChemBase编号: 595773
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CCCC1)CCNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O4S/c1-13-10-16(11-14(2)17(13)23-15(3)20)12-18-6-9-24(21,22)19-7-4-5-8-19/h10-11,18H,4-9,12H2,1-3H3
• InChIKey: WQSYWFONEKBCST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1216391
• LogD (pH = 7.4): 0.60787
• Log P: 1.4642627
• 摩尔折射率: 94.0769 cm^3
• 极化性: 37.302895 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.83
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7