(3S,4S)-N-(3-cyano-4-methoxyphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 452214
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)Nc2cc(C#N)c(cc2)OC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1C#N)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4/c1-24-16-3-2-13(8-12(16)9-18)19-17(23)21-10-14(15(22)11-21)20-4-6-25-7-5-20/h2-3,8,14-15,22H,4-7,10-11H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: XFHJWGORUQBMIU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(3-cyano-4-methoxyphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(3-cyano-4-methoxyphenyl)-3-hydroxy-4-(morpholin-4-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(3-cyano-4-methoxyphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.517971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.63124853
• LogD (pH = 7.4): 0.059051584
• Log P: 0.08123896
• 摩尔折射率: 92.3332 cm^3
• 极化性: 35.02458 Å^3
• 极化表面积: 98.06 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.82
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 3