(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 778088
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24N6O/c1-14-18(22-13-21-14)12-24-9-15-5-6-16(11-24)25(10-15)20(27)17-8-23-26-7-3-2-4-19(17)26/h2-4,7-8,13,15-16H,5-6,9-12H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: ARQDYLPDIXJQCD-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2372403
• LogD (pH = 7.4): 0.48959118
• Log P: 0.87575555
• 摩尔折射率: 114.7576 cm^3
• 极化性: 39.76288 Å^3
• 极化表面积: 69.53 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: 1
• Log P: 0.17
• LOG S: -3.31
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3