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

• ChemBase编号: 435631
• 分子式: C13H24N4OS
• 平均质量: 284.42086
• 单一同位素质量: 284.16708241
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C13H24N4OS/c1-4-5-12-14-15-13(19-12)17-7-10(6-16(2)3)11(8-17)9-18/h10-11,18H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: ZGHRTRGFQAZCIT-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(5-propyl-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): -2.4658504
• LogD (pH = 7.4): -1.0441148
• Log P: 0.86300087
• 摩尔折射率: 80.8305 cm^3
• 极化性: 29.989977 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.2
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6