[(3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 399491
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cn2c(n1)ncc(c2)Cl
• InChI: InChI=1S/C18H24ClN5O2/c19-15-6-20-18-21-16(11-24(18)10-15)17(26)23-8-13(14(9-23)12-25)7-22-4-2-1-3-5-22/h6,10-11,13-14,25H,1-5,7-9,12H2/t13-,14-/m1/s1
• InChIKey: PLNJXWMWHFKEKX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3007472
• LogD (pH = 7.4): -1.8291429
• Log P: -2.0566466E-4
• 摩尔折射率: 102.107 cm^3
• 极化性: 38.145477 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4