methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate

• ChemBase编号: 160277
• 分子式: C31H33ClFN3O11
• 平均质量: 678.0586232
• 单一同位素质量: 677.17876479
• SMILES: C(O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC)C(=O)NCC1Nc2c(C(=NC1)c1ccccc1F)cc(cc2)Cl
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](OCC(=O)NCC2CN=C(c3c(N2)ccc(c3)Cl)c2ccccc2F)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H33ClFN3O11/c1-15(37)44-26-27(45-16(2)38)29(46-17(3)39)31(47-28(26)30(41)42-4)43-14-24(40)34-12-19-13-35-25(20-7-5-6-8-22(20)33)21-11-18(32)9-10-23(21)36-19/h5-11,19,26-29,31,36H,12-14H2,1-4H3,(H,34,40)/t19?,26-,27-,28-,29+,31+/m0/s1
• InChIKey: LKGOHJNOFILFBY-IYOQDORTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[({[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]methyl}carbamoyl)methoxy]oxane-2-carboxylate
• 别名: 2-Aminomethyl-7-chloro-2,3-dihydro-5-(2-fluorophenyl)-1H-1,4-benzodiazepine-13C

登记号

• PubChem SID: 162254412
• PubChem CID: 71313308

理论计算性质

• Acid pKa: 12.024117
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.7336736
• LogD (pH = 7.4): 1.0194238
• Log P: 2.0000272
• 摩尔折射率: 160.1036 cm^3
• 极化性: 62.846367 Å^3
• 极化表面积: 177.15 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Methanol
• 外观: Yellow Solid