methyl (3S)-2-[2-({5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-3-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 210846
• 分子式: C27H35N5O6S
• 平均质量: 557.6617
• 单一同位素质量: 557.23080487
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CSc1oc(nn1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CSc1nnc(o1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H35N5O6S/c1-15(2)11-19(29-25(35)38-27(3,4)5)23-30-31-26(37-23)39-14-22(33)32-13-20-17(12-21(32)24(34)36-6)16-9-7-8-10-18(16)28-20/h7-10,15,19,21,28H,11-14H2,1-6H3,(H,29,35)/t19-,21-/m0/s1
• InChIKey: XYSHQEYBWICFKO-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-[2-({5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-3-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-[2-({5-[(1S)-1-[(tert-butoxycarbonyl)amino]-3-methylbutyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164266756
• PubChem CID: 16403518

理论计算性质

• Acid pKa: 12.958445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2070765
• LogD (pH = 7.4): 3.2070756
• Log P: 3.2070768
• 摩尔折射率: 147.3897 cm^3
• 极化性: 57.81091 Å^3
• 极化表面积: 139.65 Å^2
• 可自由旋转的化学键: 11
• 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