[(3R,4R)-4-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 327337
• 分子式: C17H30N2OS
• 平均质量: 310.4979
• 单一同位素质量: 310.20788459
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1sc(cc1)CC(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C17H30N2OS/c1-13(2)7-16-5-6-17(21-16)11-19-9-14(8-18(3)4)15(10-19)12-20/h5-6,13-15,20H,7-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: SWHLYYVAYQTYPP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-isobutyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7573035
• LogD (pH = 7.4): -0.1588189
• Log P: 2.703787
• 摩尔折射率: 92.0913 cm^3
• 极化性: 35.78181 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.53
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7