(2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide

• ChemBase编号: 195266
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCCC4=CCCCC4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)NCCC1=CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O3/c34-27-13-7-12-26-24-16-23(19-33(26)27)18-32(20-24)29(36)31-25(17-22-10-5-2-6-11-22)28(35)30-15-14-21-8-3-1-4-9-21/h2,5-8,10-13,23-25H,1,3-4,9,14-20H2,(H,30,35)(H,31,36)/t23-,24+,25+/m1/s1
• InChIKey: YJBNCAUHIBSSBV-DSITVLBTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide
• IUPAC传统名: (2S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamide

登记号

• PubChem SID: 164251176
• PubChem CID: 1748597

理论计算性质

• 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
• Acid pKa: 14.873902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4153452
• LogD (pH = 7.4): 2.4153452
• Log P: 2.4153452
• 摩尔折射率: 143.257 cm^3
• 极化性: 53.807037 Å^3

分子性质

产品相关信息

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