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

• ChemBase编号: 700491
• 分子式: C16H28N4O2S
• 平均质量: 340.48412
• 单一同位素质量: 340.19329716
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• InChI: InChI=1S/C16H28N4O2S/c1-2-3-15-17-18-16(23-15)20-9-12(13(10-20)11-21)8-19-6-4-14(22)5-7-19/h12-14,21-22H,2-11H2,1H3/t12-,13-/m1/s1
• InChIKey: ZRZXBWZLVAWSNN-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981182
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6084754
• LogD (pH = 7.4): -0.84319925
• Log P: 0.18106048
• 摩尔折射率: 94.5548 cm^3
• 极化性: 35.424873 Å^3
• 极化表面积: 72.72 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: 2
• Log P: -0.66
• LOG S: -0.11
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6