2-({[(3R,4R)-4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 708737
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](C1)CO)CN(CCO)C)c1c(C)cccc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cnc(s1)c1ccccc1C)C
• InChI: InChI=1S/C20H29N3O2S/c1-15-5-3-4-6-19(15)20-21-9-18(26-20)13-23-11-16(17(12-23)14-25)10-22(2)7-8-24/h3-6,9,16-17,24-25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KWBUKUWRXGJSAH-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[[((3R*,4R*)-4-(hydroxymethyl)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-3-yl)methyl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.196151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4173918
• LogD (pH = 7.4): -0.7336698
• Log P: 1.6082103
• 摩尔折射率: 117.8991 cm^3
• 极化性: 42.1198 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.61
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8