3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 865420
• 分子式: C11H20N4OS
• 平均质量: 256.3677
• 单一同位素质量: 256.13578228
• SMILES: c1(n(ccn1)C)SCCNCC1(CCNC1)O
• Canonical SMILES: Cn1ccnc1SCCNCC1(O)CNCC1
• InChI: InChI=1S/C11H20N4OS/c1-15-6-4-14-10(15)17-7-5-13-9-11(16)2-3-12-8-11/h4,6,12-13,16H,2-3,5,7-9H2,1H3
• InChIKey: BMMVGTUCRJXUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.02517
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.9734683
• LogD (pH = 7.4): -3.878279
• Log P: -0.4157047
• 摩尔折射率: 70.5422 cm^3
• 极化性: 27.807247 Å^3
• 极化表面积: 62.11 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: 3
• Log P: -0.44
• LOG S: 0.31
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6