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

• ChemBase编号: 735347
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• InChI: InChI=1S/C17H30N4O2S/c1-2-3-16-18-19-17(24-16)21-9-14(15(10-21)12-23)8-20-6-4-13(11-22)5-7-20/h13-15,22-23H,2-12H2,1H3/t14-,15-/m1/s1
• InChIKey: GGYRUPWCBMBLPA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1405325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3640184
• LogD (pH = 7.4): -0.65070623
• Log P: 0.6416612
• 摩尔折射率: 99.3728 cm^3
• 极化性: 37.25857 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -0.78
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7