(1S,5R)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 778613
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)N1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-3-18-14(2)19(26(24-18)17-10-5-4-6-11-17)23-21(28)25-12-15-8-7-9-16(13-25)22-20(15)27/h4-6,10-11,15-16H,3,7-9,12-13H2,1-2H3,(H,22,27)(H,23,28)/t15-,16+/m1/s1
• InChIKey: UTXMFKUCRUCVNO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.314429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.823602
• LogD (pH = 7.4): 2.8237596
• Log P: 2.823762
• 摩尔折射率: 108.5147 cm^3
• 极化性: 41.433167 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.82
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3