(2S)-N-(3,5-dimethylphenyl)-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: 195779
• 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)Nc4cc(cc(c4)C)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cc(C)cc(c1)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3S/c1-16-9-17(2)11-20(10-16)26-24(31)21(7-8-33-3)27-25(32)28-13-18-12-19(15-28)22-5-4-6-23(30)29(22)14-18/h4-6,9-11,18-19,21H,7-8,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19+,21+/m1/s1
• InChIKey: IPNGCALPOQHNNF-DYXWJJEUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3,5-dimethylphenyl)-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-(3,5-dimethylphenyl)-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: 164251689
• PubChem CID: 1799364

理论计算性质

• Acid pKa: 13.340351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3795395
• LogD (pH = 7.4): 2.3795393
• Log P: 2.3795397
• 摩尔折射率: 136.0945 cm^3
• 极化性: 50.313877 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 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