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

• ChemBase编号: 472264
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(sc(nn1)C(C)C)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)c1nnc(s1)C(C)C
• InChI: InChI=1S/C16H28N4OS/c1-12(2)15-17-18-16(22-15)20-9-13(14(10-20)11-21)8-19-6-4-3-5-7-19/h12-14,21H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: VYIWBOCTMMDVPV-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3033248
• LogD (pH = 7.4): 0.35568842
• Log P: 1.8117846
• 摩尔折射率: 92.946 cm^3
• 极化性: 34.777126 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.41
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5