(1R,5R)-6-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 554718
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-16-24-20(21-4-2-3-11-27(16)21)15-25-12-17-5-6-19(25)14-26(13-17)22(28)18-7-9-23-10-8-18/h2-4,7-11,17,19H,5-6,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: OAMYSEURLVULJW-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8776632
• LogD (pH = 7.4): 0.3031552
• Log P: 0.8379411
• 摩尔折射率: 109.4542 cm^3
• 极化性: 42.050014 Å^3
• 极化表面积: 53.74 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: 0.5
• LOG S: -2.36
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3