N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-25-(morpholin-4-ylmethyl)-2,5,11,14,18,21-hexaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacos-24-en-15-yl]-3-hydroxypyridine-2-carboxamide

• ChemBase编号: 130478
• 分子式: C50H63N9O10
• 平均质量: 950.08952
• 单一同位素质量: 949.46978926
• SMILES: O=C1[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2N(CCC2)C(=O)[C@H](NC(=O)[C@H]([C@H](OC(=O)[C@@H](NC(=O)[C@H]2N1CC(=CC2)CN1CCOCC1)c1ccccc1)C)NC(=O)c1ncccc1O)CC
• Canonical SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CC(=CC2)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C50H63N9O10/c1-6-36-47(64)58-23-11-14-38(58)48(65)56(5)39(28-32-16-19-35(20-17-32)55(3)4)49(66)59-30-33(29-57-24-26-68-27-25-57)18-21-37(59)44(61)54-42(34-12-8-7-9-13-34)50(67)69-31(2)41(45(62)52-36)53-46(63)43-40(60)15-10-22-51-43/h7-10,12-13,15-20,22,31,36-39,41-42,60H,6,11,14,21,23-30H2,1-5H3,(H,52,62)(H,53,63)(H,54,61)/t31-,36-,37+,38+,39+,41+,42+/m1/s1
• InChIKey: NVGNYGXBILPHOS-VXNAYKIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-25-(morpholin-4-ylmethyl)-2,5,11,14,18,21-hexaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^6,^1^0]hexacos-24-en-15-yl]-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: linopristin
• 别名: RPR 202698; RPR 202868; Linopristin

登记号

• CAS号: 325965-23-9
• PubChem SID: 162224757
• PubChem CID: 9919429
• 美国药典/FDA物质标识码: 312V80FR4J
• 维基百科标题: Linopristin

理论计算性质

• Acid pKa: 7.6160607
• 质子受体: 12
• 质子供体: 4
• LogD (pH = 5.5): 0.97581327
• LogD (pH = 7.4): 1.7779211
• Log P: 1.8330243
• 摩尔折射率: 255.153 cm^3
• 极化性: 98.107346 Å^3
• 极化表面积: 223.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false