(2S)-N-[(4-methylphenyl)methyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase编号: 197471
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCc4ccc(cc4)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3S/c1-17-6-8-18(9-7-17)13-26-24(31)21(10-11-33-2)27-25(32)28-14-19-12-20(16-28)22-4-3-5-23(30)29(22)15-19/h3-9,19-21H,10-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: AQZOYBCFMJQFTG-HKBOAZHASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(4-methylphenyl)methyl]-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC传统名: (2S)-N-[(4-methylphenyl)methyl]-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

登记号

• PubChem SID: 164253381
• PubChem CID: 1751163

理论计算性质

• Acid pKa: 14.788396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5730227
• LogD (pH = 7.4): 1.5730231
• Log P: 1.5730231
• 摩尔折射率: 134.1075 cm^3
• 极化性: 50.398834 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-AA isomer
• 分类: Derivatives & analogs of Natural Compounds