[(2S,4R)-1-methyl-4-{2-[5-(2-methylpropyl)thiophen-2-yl]-1H-imidazol-1-yl}pyrrolidin-2-yl]methanol

• ChemBase编号: 446177
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(n([C@@H]2C[C@H](N(C2)C)CO)ccn1)c1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)n1ccnc1c1ccc(s1)CC(C)C
• InChI: InChI=1S/C17H25N3OS/c1-12(2)8-15-4-5-16(22-15)17-18-6-7-20(17)13-9-14(11-21)19(3)10-13/h4-7,12-14,21H,8-11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: HTGCPHCGNAQAPN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-methyl-4-{2-[5-(2-methylpropyl)thiophen-2-yl]-1H-imidazol-1-yl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-methyl-4-{2-[5-(2-methylpropyl)thiophen-2-yl]imidazol-1-yl}pyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-[2-(5-isobutyl-2-thienyl)-1H-imidazol-1-yl]-1-methylpyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.1097765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0454458
• LogD (pH = 7.4): 1.8080953
• Log P: 3.038899
• 摩尔折射率: 101.1791 cm^3
• 极化性: 35.74356 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.12
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5