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

• ChemBase编号: 821562
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(s1)CC(C)C)N(C)C
• InChI: InChI=1S/C16H28N2OS/c1-12(2)7-15-5-6-16(20-15)10-18-9-13(17(3)4)8-14(18)11-19/h5-6,12-14,19H,7-11H2,1-4H3/t13-,14+/m1/s1
• InChIKey: AMPMAIXYQXDOAF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.109102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5664603
• LogD (pH = 7.4): 0.93537027
• Log P: 2.9860528
• 摩尔折射率: 86.7687 cm^3
• 极化性: 33.93873 Å^3
• 极化表面积: 26.71 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: 3.28
• LOG S: -3.15
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6