N-(cyclohexylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase编号: 181380
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCC4CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c26-20(23-12-16-5-2-1-3-6-16)9-10-21(27)24-13-17-11-18(15-24)19-7-4-8-22(28)25(19)14-17/h4,7-8,16-18H,1-3,5-6,9-15H2,(H,23,26)
• InChIKey: OZEXBBPZFBWWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC传统名: N-(cyclohexylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

登记号

• PubChem SID: 164237290
• PubChem CID: 1755881

理论计算性质

• Acid pKa: 15.90619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6859663
• LogD (pH = 7.4): 0.6859681
• Log P: 0.68596816
• 摩尔折射率: 109.8514 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 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