(3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 836229
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)Nc2ccc(n3nccc3)cc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H23N5O3/c24-17-13-22(12-16(17)21-8-10-26-11-9-21)18(25)20-14-2-4-15(5-3-14)23-7-1-6-19-23/h1-7,16-17,24H,8-13H2,(H,20,25)/t16-,17-/m0/s1
• InChIKey: RXVAZZQTHUWQTC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-(morpholin-4-yl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-4-morpholin-4-yl-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.022971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26181513
• LogD (pH = 7.4): 0.44531533
• Log P: 0.46863255
• 摩尔折射率: 98.5101 cm^3
• 极化性: 37.704773 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.91
• LOG S: -2.34
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3