[(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 401488
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H26N2OS/c1-20(2)10-16-11-21(12-17(16)14-22)13-18-8-9-19(23-18)15-6-4-3-5-7-15/h3-9,16-17,22H,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: FTLDKCHIXZKQDD-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-phenyl-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): -3.009419
• LogD (pH = 7.4): -0.46068612
• Log P: 2.5257013
• 摩尔折射率: 98.2817 cm^3
• 极化性: 39.49199 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: 2.47
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6