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

• ChemBase编号: 188579
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n12c([C@@H]3CN(C(=O)C(NC(=O)C)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)C)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)7-16(20-13(3)23)19(25)21-9-14-8-15(11-21)17-5-4-6-18(24)22(17)10-14/h4-6,12,14-16H,7-11H2,1-3H3,(H,20,23)/t14-,15-,16?/m0/s1
• InChIKey: GZYUXKVCNFJXRU-KSCSMHSMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244489
• PubChem CID: 16397140

理论计算性质

• Acid pKa: 12.938946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.047679666
• LogD (pH = 7.4): 0.047678713
• Log P: 0.047679827
• 摩尔折射率: 97.4652 cm^3
• 极化性: 36.699272 Å^3
• 极化表面积: 69.72 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

• 分类: Rare Derivatives of Natural Compounds