(2S)-N-hexyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide

• ChemBase编号: 215001
• 分子式: C34H36N4O3
• 平均质量: 548.67464
• 单一同位素质量: 548.27874103
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)N[C@H](C(=O)NCCCCCC)Cc2ccccc2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: CCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C34H36N4O3/c1-2-3-4-12-19-35-32(39)28(20-22-13-6-5-7-14-22)37-33(40)29-21-26-23-15-10-11-18-27(23)36-30(26)31-24-16-8-9-17-25(24)34(41)38(29)31/h5-11,13-18,28-29,31,36H,2-4,12,19-21H2,1H3,(H,35,39)(H,37,40)/t28-,29-,31?/m0/s1
• InChIKey: KWPRIYSXNYEDAX-MYABOAQRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-hexyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide
• IUPAC传统名: (2S)-N-hexyl-2-{[(11S)-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaen-11-yl]formamido}-3-phenylpropanamide

登记号

• PubChem SID: 164270911
• PubChem CID: 16405655

理论计算性质

• Acid pKa: 12.48299
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 5.304874
• LogD (pH = 7.4): 5.304871
• Log P: 5.304874
• 摩尔折射率: 159.5816 cm^3
• 极化性: 62.455032 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds