2-({[(3R,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 346063
• 分子式: C14H26N4O2S
• 平均质量: 314.44684
• 单一同位素质量: 314.17764709
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)c1nnc(s1)C(C)C)C
• InChI: InChI=1S/C14H26N4O2S/c1-10(2)13-15-16-14(21-13)18-7-11(12(8-18)9-20)6-17(3)4-5-19/h10-12,19-20H,4-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: WCIQOVSDGMSJNL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[(3R,4R)-4-(hydroxymethyl)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[(3R*,4R*)-4-(hydroxymethyl)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.195659
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9754703
• LogD (pH = 7.4): -1.4299954
• Log P: 0.27131647
• 摩尔折射率: 87.0963 cm^3
• 极化性: 32.47642 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: 0.07
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7