N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

• ChemBase编号: 3194
• 分子式: C29H43N5O8S
• 平均质量: 621.74542
• 单一同位素质量: 621.28323436
• SMILES: NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3cccs3)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)CC1
• Canonical SMILES: NCCCN1CCN(CC1)CCCNC(=O)c1cc(cc(c1)NC(=O)Cc1cccs1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25-,26+,27-,29-/m1/s1
• InChIKey: ZIXIINLBMSXOQV-IOLXHVLYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• IUPAC传统名: N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide
• 别名: N-{3-[4-(3-Amino-Propyl)-Piperazin-1-Yl]-Propyl}-3-(2-Thiophen-2-Yl-Acetylamino)-5-(3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yloxy)-Benzamide

登记号

• PubChem SID: 46507127; 160966638
• PubChem CID: 46936703

理论计算性质

JChem

• Acid pKa: 12.164658
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -6.923197
• LogD (pH = 7.4): -4.7109013
• Log P: -1.3504399
• 摩尔折射率: 162.383 cm^3
• 极化性: 62.842438 Å^3
• 极化表面积: 190.08 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 0.89
• LOG S: -3.65
• 溶解度: 1.39e-01 g/l

详细说明

DrugBank - DB03524

Drug information: experimental