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

• ChemBase编号: 550493
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O2S/c1-2-3-14-16-17-15(22-14)19-9-12(13(10-19)11-20)8-18-4-6-21-7-5-18/h12-13,20H,2-11H2,1H3/t12-,13-/m1/s1
• InChIKey: NUWLZWIPCHNNHT-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5737669
• LogD (pH = 7.4): 0.5666043
• Log P: 0.64450043
• 摩尔折射率: 89.905 cm^3
• 极化性: 33.662327 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: -0.47
• LOG S: -0.17
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6