(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase编号: 197537
• 分子式: C24H29ClN4O3
• 平均质量: 456.96506
• 单一同位素质量: 456.19281849
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(ccc4C)Cl)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H29ClN4O3/c1-14(2)22(23(31)26-19-10-18(25)8-7-15(19)3)27-24(32)28-11-16-9-17(13-28)20-5-4-6-21(30)29(20)12-16/h4-8,10,14,16-17,22H,9,11-13H2,1-3H3,(H,26,31)(H,27,32)/t16-,17+,22+/m1/s1
• InChIKey: ONRJMDXYFUPNCX-JLHGSKIFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-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-(5-chloro-2-methylphenyl)-3-methyl-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: 164253447
• PubChem CID: 1751275

理论计算性质

• Acid pKa: 13.114458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7062292
• LogD (pH = 7.4): 2.7062292
• Log P: 2.70623
• 摩尔折射率: 127.765 cm^3
• 极化性: 47.375984 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 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