2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol

• ChemBase编号: 318131
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(c2nccs2)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCC1c1nccs1)(O)C
• InChI: InChI=1S/C19H26N2OS/c1-19(2,22)10-9-15-5-7-16(8-6-15)14-21-12-3-4-17(21)18-20-11-13-23-18/h5-8,11,13,17,22H,3-4,9-10,12,14H2,1-2H3
• InChIKey: WLPJACFPANILSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.532384
• LogD (pH = 7.4): 3.2181199
• Log P: 3.6518605
• 摩尔折射率: 96.2639 cm^3
• 极化性: 37.449085 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.25
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6