methyl 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 782478
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N3O3/c1-23-17(22)15-9-13-10-19(5-2-6-20(13)18-15)16(21)14-8-11-3-4-12(14)7-11/h3-4,9,11-12,14H,2,5-8,10H2,1H3/t11-,12+,14-/m1/s1
• InChIKey: NUHPNOCRMHMNOH-MBNYWOFBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98448235
• LogD (pH = 7.4): 0.9844844
• Log P: 0.9844844
• 摩尔折射率: 97.2153 cm^3
• 极化性: 32.482624 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3