(2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 361942
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](C1CCCCC1)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: O[C@@H](C(=O)NCc1cc2n(n1)CCCN(C2)C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C22H36N4O2/c27-21(17-8-3-1-4-9-17)22(28)23-15-18-14-20-16-25(12-7-13-26(20)24-18)19-10-5-2-6-11-19/h14,17,19,21,27H,1-13,15-16H2,(H,23,28)/t21-/m1/s1
• InChIKey: IXQIXMRHOMGKFS-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: (2R)-2-cyclohexyl-N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxyacetamide
• 别名: (2R)-2-cyclohexyl-N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 12.802211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10154454
• LogD (pH = 7.4): 1.6716889
• Log P: 2.4852874
• 摩尔折射率: 121.8797 cm^3
• 极化性: 43.208973 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5