N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

• ChemBase编号: 3667
• 分子式: C24H36N4O11
• 平均质量: 556.56284
• 单一同位素质量: 556.23805799
• SMILES: OC[C@@H]1O[C@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NC(CN2CCOCC2)CN2CCOCC2)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20-,21+,22-,24-/m0/s1
• InChIKey: MCMWCTMAKPQTPI-UOAPUEHGSA-N

名称和登记号

名称

• IUPAC标准名: N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• IUPAC传统名: N-[1,3-bis(morpholin-4-yl)propan-2-yl]-3-nitro-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• 别名: N-(2-Morpholin-4-Yl-1-Morpholin-4-Ylmethyl-Ethyl)-3-Nitro-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

登记号

• PubChem SID: 160967105; 46508721
• PubChem CID: 46936867

理论计算性质

JChem

• Acid pKa: 12.181077
• 质子受体: 13
• 质子供体: 5
• LogD (pH = 5.5): -2.9946246
• LogD (pH = 7.4): -1.9764777
• Log P: -1.9240319
• 摩尔折射率: 135.3405 cm^3
• 极化性: 52.732292 Å^3
• 极化表面积: 199.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.16
• LOG S: -1.87
• 溶解度: 7.43e+00 g/l

详细说明

DrugBank - DB04040

Drug information: experimental