3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 419941
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCc2cn(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-23-11-17(10-22-23)5-7-20(26)25-14-18-4-6-19(25)15-24(13-18)12-16-3-2-8-21-9-16/h2-3,8-11,18-19H,4-7,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: ADUMZHHZVJHKEH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-(3-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): -1.521924
• LogD (pH = 7.4): 0.25085238
• Log P: 1.0478388
• 摩尔折射率: 112.8128 cm^3
• 极化性: 39.121952 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -0.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5