(3R,4R)-1-cyclobutanecarbonyl-4-{[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}pyrrolidin-3-ol

• ChemBase编号: 328302
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C2CCC2)C[C@H]([C@@H](C1)O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O[C@@H]1CN(C[C@H]1NCc1[nH]nc(c1)c1ccccc1)C(=O)C1CCC1
• InChI: InChI=1S/C19H24N4O2/c24-18-12-23(19(25)14-7-4-8-14)11-17(18)20-10-15-9-16(22-21-15)13-5-2-1-3-6-13/h1-3,5-6,9,14,17-18,20,24H,4,7-8,10-12H2,(H,21,22)/t17-,18-/m1/s1
• InChIKey: XASBAOYCTZSMLO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-cyclobutanecarbonyl-4-{[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-cyclobutanecarbonyl-4-{[(5-phenyl-2H-pyrazol-3-yl)methyl]amino}pyrrolidin-3-ol
• 别名: (3R*,4R*)-1-(cyclobutylcarbonyl)-4-{[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.849493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.60083145
• LogD (pH = 7.4): 1.074606
• Log P: 1.5166664
• 摩尔折射率: 95.5893 cm^3
• 极化性: 38.394894 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5