tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

• ChemBase编号: 198873
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: n12c([C@H]3CN(C(=O)[C@H]4N(C(=O)OC(C)(C)C)CCC4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H29N3O4/c1-21(2,3)28-20(27)23-9-5-7-17(23)19(26)22-11-14-10-15(13-22)16-6-4-8-18(25)24(16)12-14/h4,6,8,14-15,17H,5,7,9-13H2,1-3H3/t14-,15+,17-/m0/s1
• InChIKey: ZUPBTORDTSZOQB-UXLLHSPISA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164254783
• PubChem CID: 7004393

理论计算性质

• Acid pKa: 18.93209
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.739486
• LogD (pH = 7.4): 0.73948604
• Log P: 0.73948604
• 摩尔折射率: 106.9099 cm^3
• 极化性: 40.36742 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds