N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 840974
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cn2CCc3c2c(c1=O)ccc3)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-23-18-9-4-8-17-12-13-26(22(17)18)14-19(23)24(28)25-20-10-5-11-21(20)29-15-16-6-2-1-3-7-16/h1-4,6-9,14,20-21H,5,10-13,15H2,(H,25,28)/t20-,21-/m1/s1
• InChIKey: TZWMMJXCVNSOBO-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-9-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-6-oxo-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.839302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4771252
• LogD (pH = 7.4): 3.4771252
• Log P: 3.4771252
• 摩尔折射率: 112.4948 cm^3
• 极化性: 42.597477 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.88
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5