(1S,5R)-3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 786941
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@H](C2)CCC3)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H20N4O3/c23-16-7-2-1-6-13(16)14-8-15(21-20-14)18(25)22-9-11-4-3-5-12(10-22)19-17(11)24/h1-2,6-8,11-12,23H,3-5,9-10H2,(H,19,24)(H,20,21)/t11-,12+/m1/s1
• InChIKey: BMTJTIVLUOBFBY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 8.802975
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2032735
• LogD (pH = 7.4): 1.1868219
• Log P: 1.2034961
• 摩尔折射率: 92.4888 cm^3
• 极化性: 36.024086 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.57
• LOG S: -1.07
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2