(3S,4S)-3-hydroxy-N-(4-methyl-3-propanamidophenyl)-4-(morpholin-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 589976
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)Nc2cc(NC(=O)CC)c(cc2)C)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C19H28N4O4/c1-3-18(25)21-15-10-14(5-4-13(15)2)20-19(26)23-11-16(17(24)12-23)22-6-8-27-9-7-22/h4-5,10,16-17,24H,3,6-9,11-12H2,1-2H3,(H,20,26)(H,21,25)/t16-,17-/m0/s1
• InChIKey: AQBWBKRCWRMNFS-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.322305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.11979119
• LogD (pH = 7.4): 0.81215745
• Log P: 0.83448166
• 摩尔折射率: 104.6795 cm^3
• 极化性: 39.141064 Å^3
• 极化表面积: 94.14 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: 3
• Log P: -0.4
• LOG S: -2.91
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4