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

• ChemBase编号: 209663
• 分子式: C26H33N5O6S
• 平均质量: 543.63512
• 单一同位素质量: 543.2151548
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CSc1oc(nn1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CSc1nnc(o1)[C@H](C(C)C)NC(=O)OC(C)(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C26H33N5O6S/c1-14(2)21(28-24(34)37-26(3,4)5)22-29-30-25(36-22)38-13-20(32)31-12-18-16(11-19(31)23(33)35-6)15-9-7-8-10-17(15)27-18/h7-10,14,19,21,27H,11-13H2,1-6H3,(H,28,34)/t19-,21-/m0/s1
• InChIKey: SMOQRYGCGRTZCB-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}-2-methylpropyl]-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]-2-methylpropyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164265573
• PubChem CID: 16402889

理论计算性质

• Acid pKa: 12.876062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8404617
• LogD (pH = 7.4): 2.8404605
• Log P: 2.8404617
• 摩尔折射率: 142.7117 cm^3
• 极化性: 55.976078 Å^3
• 极化表面积: 139.65 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

• 分类: Derivatives & analogs of Natural Compounds