2-(5-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 731948
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)nccc1C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)Cn1nccc1C
• InChI: InChI=1S/C19H25N5O/c1-15-7-9-21-24(15)14-19(25)23-11-16-5-6-18(13-23)22(10-16)12-17-4-2-3-8-20-17/h2-4,7-9,16,18H,5-6,10-14H2,1H3/t16-,18-/m1/s1
• InChIKey: LOUZSLIDPMMFIN-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84828365
• LogD (pH = 7.4): 0.5590854
• Log P: 0.7245383
• 摩尔折射率: 107.6163 cm^3
• 极化性: 37.28443 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4