tert-butyl N-{3-methyl-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl}carbamate

• ChemBase编号: 192340
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)OC(C)(C)C)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC(C(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H33N3O4/c1-6-14(2)19(23-21(28)29-22(3,4)5)20(27)24-11-15-10-16(13-24)17-8-7-9-18(26)25(17)12-15/h7-9,14-16,19H,6,10-13H2,1-5H3,(H,23,28)
• InChIKey: DUMQOXHYOYEYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-{3-methyl-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}carbamate
• IUPAC传统名: tert-butyl N-{3-methyl-1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pentan-2-yl}carbamate

登记号

• PubChem SID: 164248250
• PubChem CID: 16397831

理论计算性质

• Acid pKa: 13.681842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7988843
• LogD (pH = 7.4): 1.7988842
• Log P: 1.7988844
• 摩尔折射率: 112.8174 cm^3
• 极化性: 42.922386 Å^3
• 极化表面积: 78.95 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

• 分类: Derivatives & analogs of Natural Compounds