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

• ChemBase编号: 728310
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C16H22N4OS/c1-19(2)8-13-9-20(10-14(13)11-21)16-18-17-15(22-16)12-6-4-3-5-7-12/h3-7,13-14,21H,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: QFRWYRGYMYAHQS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7092361
• LogD (pH = 7.4): -0.2875137
• Log P: 1.6196018
• 摩尔折射率: 102.2635 cm^3
• 极化性: 34.796597 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.41
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5