tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate

• ChemBase编号: 198485
• 分子式: C28H36N4O5
• 平均质量: 508.60924
• 单一同位素质量: 508.26857027
• SMILES: n12c([C@H]3CN(C(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)Cc4ccccc4)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O5/c1-18(26(35)31-15-20-13-21(17-31)23-11-8-12-24(33)32(23)16-20)29-25(34)22(14-19-9-6-5-7-10-19)30-27(36)37-28(2,3)4/h5-12,18,20-22H,13-17H2,1-4H3,(H,29,34)(H,30,36)/t18-,20-,21+,22+/m0/s1
• InChIKey: WYVWTHZRFCANJT-VXSCBNMQSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1R)-1-{[(2S)-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl]carbamoyl}-2-phenylethyl]carbamate

登记号

• PubChem SID: 164254395
• PubChem CID: 5581444

理论计算性质

• Acid pKa: 12.548165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5866277
• LogD (pH = 7.4): 1.5866251
• Log P: 1.5866278
• 摩尔折射率: 141.1372 cm^3
• 极化性: 53.72819 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds